tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid

C120H150F3N15O24 — CID 159611884

IUPACtert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1.CCCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C44H58N6O9.C40H51N5O7.C34H40N4O6.C2HF3O2/c1-28(2)38(48-41(54)57-27-36-34-16-10-8-14-32(34)33-15-9-11-17-35(33)36)37(51)25-30(13-12-22-46-40(45)53)39(52)47-31-20-18-29(19-21-31)26-58-42(55)49(6)23-24-50(7)43(56)59-44(3,4)5;1-5-6-22-45(4)40(50)52-24-27-17-19-29(20-18-27)43-37(47)28(12-11-21-42-38(41)48)23-35(46)36(26(2)3)44-39(49)51-25-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34;1-21(2)31(38-34(43)44-20-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29)30(40)18-23(8-7-17-36-33(35)42)32(41)37-24-15-13-22(19-39)14-16-24;3-2(4,5)1(6)7/h8-11,14-21,28,30,36,38H,12-13,22-27H2,1-7H3,(H,47,52)(H,48,54)(H3,45,46,53);7-10,13-20,26,28,34,36H,5-6,11-12,21-25H2,1-4H3,(H,43,47)(H,44,49)(H3,41,42,48);3-6,9-16,21,23,29,31,39H,7-8,17-20H2,1-2H3,(H,37,41)(H,38,43)(H3,35,36,42);(H,6,7)/t30-,38+;28-,36+;23-,31+;/m111./s1
InChIKeyKKSJVIBDUZSGRZ-RSFPIOJISA-N
MW2243.59 g/mol
LogP18.57
Rot. Bonds50

About tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159611884) has the molecular formula C120H150F3N15O24 and a molecular weight of 2243.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID159611884
Molecular FormulaC120H150F3N15O24
Molecular Weight2243.59 g/mol
Exact Mass2242.09
IUPAC Nametert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1.CCCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C44H58N6O9.C40H51N5O7.C34H40N4O6.C2HF3O2/c1-28(2)38(48-41(54)57-27-36-34-16-10-8-14-32(34)33-15-9-11-17-35(33)36)37(51)25-30(13-12-22-46-40(45)53)39(52)47-31-20-18-29(19-21-31)26-58-42(55)49(6)23-24-50(7)43(56)59-44(3,4)5;1-5-6-22-45(4)40(50)52-24-27-17-19-29(20-18-27)43-37(47)28(12-11-21-42-38(41)48)23-35(46)36(26(2)3)44-39(49)51-25-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34;1-21(2)31(38-34(43)44-20-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29)30(40)18-23(8-7-17-36-33(35)42)32(41)37-24-15-13-22(19-39)14-16-24;3-2(4,5)1(6)7/h8-11,14-21,28,30,36,38H,12-13,22-27H2,1-7H3,(H,47,52)(H,48,54)(H3,45,46,53);7-10,13-20,26,28,34,36H,5-6,11-12,21-25H2,1-4H3,(H,43,47)(H,44,49)(H3,41,42,48);3-6,9-16,21,23,29,31,39H,7-8,17-20H2,1-2H3,(H,37,41)(H,38,43)(H3,35,36,42);(H,6,7)/t30-,38+;28-,36+;23-,31+;/m111./s1
InChIKeyKKSJVIBDUZSGRZ-RSFPIOJISA-N
XLogP18.57
TPSA565.01 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds50
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002243.59
LogP ≤ 518.57
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Fmoc-Val-Cit-PAB-MMAE
CID 118986648
[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate
CID 59081395
[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate
CID 59081429
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid
CID 90118448
9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
CID 90118450
9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
CID 90123758
9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
CID 90123760
tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate
CID 91573527
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetaldehyde
CID 157215955
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid
CID 158474101
tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde
CID 158744091
CID 159635039
CID 159635039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid (CID 159611884) is tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1.CCCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is KKSJVIBDUZSGRZ-RSFPIOJISA-N. The full InChI is InChI=1S/C44H58N6O9.C40H51N5O7.C34H40N4O6.C2HF3O2/c1-28(2)38(48-41(54)57-27-36-34-16-10-8-14-32(34)33-15-9-11-17-35(33)36)37(51)25-30(13-12-22-46-40(45)53)39(52)47-31-20-18-29(19-21-31)26-58-42(55)49(6)23-24-50(7)43(56)59-44(3,4)5;1-5-6-22-45(4)40(50)52-24-27-17-19-29(20-18-27)43-37(47)28(12-11-21-42-38(41)48)23-35(46)36(26(2)3)44-39(49)51-25-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34;1-21(2)31(38-34(43)44-20-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29)30(40)18-23(8-7-17-36-33(35)42)32(41)37-24-15-13-22(19-39)14-16-24;3-2(4,5)1(6)7/h8-11,14-21,28,30,36,38H,12-13,22-27H2,1-7H3,(H,47,52)(H,48,54)(H3,45,46,53);7-10,13-20,26,28,34,36H,5-6,11-12,21-25H2,1-4H3,(H,43,47)(H,44,49)(H3,41,42,48);3-6,9-16,21,23,29,31,39H,7-8,17-20H2,1-2H3,(H,37,41)(H,38,43)(H3,35,36,42);(H,6,7)/t30-,38+;28-,36+;23-,31+;/m111./s1.
What are the key properties of tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 2243.59 g/mol, XLogP of 18.57, 50 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159611884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).