methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate

C170H201N31O31 — CID 91268412

IUPACmethyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate
SMILESCC(C)N(CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1.COC(=O)N1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C.COC(=O)N1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.COC(=O)N1Cc2ccccc2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.COC(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIInChI=1S/C41H44N8O7.C34H42N6O6.C34H36N6O6.C32H45N5O6.C29H34N6O6/c1-26(2)49(48-38(52)30-16-7-9-18-32(30)47-41(55)56-25-29-15-10-11-21-43-29)24-36(50)34(22-27-12-4-3-5-13-27)45-40(54)35(23-37(42)51)46-39(53)33-20-19-28-14-6-8-17-31(28)44-33;2*1-46-34(45)40-20-25-13-6-5-12-24(25)19-39(40)21-30(41)28(17-22-9-3-2-4-10-22)37-33(44)29(18-31(35)42)38-32(43)27-16-15-23-11-7-8-14-26(23)36-27;1-22(2)29(35-31(40)43-21-26-15-9-10-16-33-26)30(39)34-27(17-23-11-5-4-6-12-23)28(38)20-36-18-24-13-7-8-14-25(24)19-37(36)32(41)42-3;1-18(2)35(34-29(40)41-3)17-25(36)23(15-19-9-5-4-6-10-19)32-28(39)24(16-26(30)37)33-27(38)22-14-13-20-11-7-8-12-21(20)31-22/h3-21,26,34-36,50H,22-25H2,1-2H3,(H2,42,51)(H,45,54)(H,46,53)(H,47,55)(H,48,52);2-4,7-11,14-16,24-25,28-30,41H,5-6,12-13,17-21H2,1H3,(H2,35,42)(H,37,44)(H,38,43);2-16,28-30,41H,17-21H2,1H3,(H2,35,42)(H,37,44)(H,38,43);4-6,9-12,15-16,22,24-25,27-29,38H,7-8,13-14,17-21H2,1-3H3,(H,34,39)(H,35,40);4-14,18,23-24H,15-17H2,1-3H3,(H2,30,37)(H,32,39)(H,33,38)(H,34,40)/t34?,35-,36?;24?,25?,28?,29-,30?;28?,29-,30?;24?,25?,27?,28?,29-;23?,24-/m00000/s1
InChIKeyMWNJYCPCNOXVOY-FDWFYKJKSA-N
MW3174.66 g/mol
LogP13.21
Rot. Bonds63

About methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate

methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate (PubChem CID 91268412) has the molecular formula C170H201N31O31 and a molecular weight of 3174.66 g/mol. Its IUPAC name is methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate
PubChem CID91268412
Molecular FormulaC170H201N31O31
Molecular Weight3174.66 g/mol
Exact Mass3172.51
IUPAC Namemethyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate
SMILESCC(C)N(CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1.COC(=O)N1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C.COC(=O)N1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.COC(=O)N1Cc2ccccc2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.COC(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIInChI=1S/C41H44N8O7.C34H42N6O6.C34H36N6O6.C32H45N5O6.C29H34N6O6/c1-26(2)49(48-38(52)30-16-7-9-18-32(30)47-41(55)56-25-29-15-10-11-21-43-29)24-36(50)34(22-27-12-4-3-5-13-27)45-40(54)35(23-37(42)51)46-39(53)33-20-19-28-14-6-8-17-31(28)44-33;2*1-46-34(45)40-20-25-13-6-5-12-24(25)19-39(40)21-30(41)28(17-22-9-3-2-4-10-22)37-33(44)29(18-31(35)42)38-32(43)27-16-15-23-11-7-8-14-26(23)36-27;1-22(2)29(35-31(40)43-21-26-15-9-10-16-33-26)30(39)34-27(17-23-11-5-4-6-12-23)28(38)20-36-18-24-13-7-8-14-25(24)19-37(36)32(41)42-3;1-18(2)35(34-29(40)41-3)17-25(36)23(15-19-9-5-4-6-10-19)32-28(39)24(16-26(30)37)33-27(38)22-14-13-20-11-7-8-12-21(20)31-22/h3-21,26,34-36,50H,22-25H2,1-2H3,(H2,42,51)(H,45,54)(H,46,53)(H,47,55)(H,48,52);2-4,7-11,14-16,24-25,28-30,41H,5-6,12-13,17-21H2,1H3,(H2,35,42)(H,37,44)(H,38,43);2-16,28-30,41H,17-21H2,1H3,(H2,35,42)(H,37,44)(H,38,43);4-6,9-12,15-16,22,24-25,27-29,38H,7-8,13-14,17-21H2,1-3H3,(H,34,39)(H,35,40);4-14,18,23-24H,15-17H2,1-3H3,(H2,30,37)(H,32,39)(H,33,38)(H,34,40)/t34?,35-,36?;24?,25?,28?,29-,30?;28?,29-,30?;24?,25?,27?,28?,29-;23?,24-/m00000/s1
InChIKeyMWNJYCPCNOXVOY-FDWFYKJKSA-N
XLogP13.21
TPSA858.50 Ų
H-Bond Donors21
H-Bond Acceptors42
Rotatable Bonds63
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003174.66
LogP ≤ 513.21
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

1-Cyclohexyl-2-[[N-(benzyloxycarbonyl)-L-valinyl]amino]-4(S)-hydroxy-5(S)-[[N-(quinolin-2-ylcarbonyl)-L-asparaginyl]amino]-6-phenyl-2-azahexane
CID 461974
benzyl N-[(1S)-1-[[[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-isobutyl-amino]carbamoyl]-2-methyl-propyl]carbamate
CID 461981
benzyl N-[1-[2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44338677
benzyl N-[1-[2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-(2-methylpropyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44338813
Atv+sqv
CID 11979649
2-pyridylmethyl N-[2-[[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-isopropyl-amino]carbamoyl]phenyl]carbamate
CID 491692
[(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate
CID 87994044
CID 158971342
CID 158971342
N-(1-amino-1-oxopropan-2-yl)-6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-3-carboxamide;2,8-bis(trifluoromethyl)quinoline-4-carbaldehyde;6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-3-carboxamide;6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]pyridine-3-carboxamide;6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]pyridine-3-carboxylic acid;methyl 2-[[6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-3-carbonyl]amino]propanoate;methyl 2-[[6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]pyridine-3-carbonyl]amino]propanoate
CID 160090209
pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate
CID 59960668
benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67551969
[3-[[(2S)-2-amino-4-oxo-4-(quinoline-2-carbonylamino)butanoyl]amino]-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl] pyridine-2-carboxylate
CID 69782914

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate (CID 91268412) is methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate is CC(C)N(CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1.COC(=O)N1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C.COC(=O)N1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.COC(=O)N1Cc2ccccc2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.COC(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C.
What is the InChIKey of methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate?
The InChIKey is MWNJYCPCNOXVOY-FDWFYKJKSA-N. The full InChI is InChI=1S/C41H44N8O7.C34H42N6O6.C34H36N6O6.C32H45N5O6.C29H34N6O6/c1-26(2)49(48-38(52)30-16-7-9-18-32(30)47-41(55)56-25-29-15-10-11-21-43-29)24-36(50)34(22-27-12-4-3-5-13-27)45-40(54)35(23-37(42)51)46-39(53)33-20-19-28-14-6-8-17-31(28)44-33;2*1-46-34(45)40-20-25-13-6-5-12-24(25)19-39(40)21-30(41)28(17-22-9-3-2-4-10-22)37-33(44)29(18-31(35)42)38-32(43)27-16-15-23-11-7-8-14-26(23)36-27;1-22(2)29(35-31(40)43-21-26-15-9-10-16-33-26)30(39)34-27(17-23-11-5-4-6-12-23)28(38)20-36-18-24-13-7-8-14-25(24)19-37(36)32(41)42-3;1-18(2)35(34-29(40)41-3)17-25(36)23(15-19-9-5-4-6-10-19)32-28(39)24(16-26(30)37)33-27(38)22-14-13-20-11-7-8-12-21(20)31-22/h3-21,26,34-36,50H,22-25H2,1-2H3,(H2,42,51)(H,45,54)(H,46,53)(H,47,55)(H,48,52);2-4,7-11,14-16,24-25,28-30,41H,5-6,12-13,17-21H2,1H3,(H2,35,42)(H,37,44)(H,38,43);2-16,28-30,41H,17-21H2,1H3,(H2,35,42)(H,37,44)(H,38,43);4-6,9-12,15-16,22,24-25,27-29,38H,7-8,13-14,17-21H2,1-3H3,(H,34,39)(H,35,40);4-14,18,23-24H,15-17H2,1-3H3,(H2,30,37)(H,32,39)(H,33,38)(H,34,40)/t34?,35-,36?;24?,25?,28?,29-,30?;28?,29-,30?;24?,25?,27?,28?,29-;23?,24-/m00000/s1.
What are the key properties of methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate?
methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate has a molecular weight of 3174.66 g/mol, XLogP of 13.21, 63 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;methyl 3-[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4-dihydrophthalazine-2-carboxylate;methyl N-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate;methyl 3-[2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate;pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 91268412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).