[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate

C72H102N10O12S3 — CID 130192657

IUPAC[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(CNC(=O)c3ccc4nc(CSC)c(CSc5ccccccccc5)nc4c3)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C72H102N10O12S3/c1-14-47(6)65(80(10)71(88)63(45(2)3)77-70(87)64(46(4)5)79(8)9)61(92-11)41-62(83)82-36-22-25-60(82)66(93-12)48(7)67(84)76-57(69(86)78-97(90,91)54-31-32-54)39-49-26-29-52(30-27-49)94-72(89)81-37-34-50(35-38-81)42-73-68(85)51-28-33-55-56(40-51)75-59(58(74-55)43-95-13)44-96-53-23-20-18-16-15-17-19-21-24-53/h15-21,23-24,26-30,33,40,45-48,50,54,57,60-61,63-66H,14,22,25,31-32,34-39,41-44H2,1-13H3,(H,73,85)(H,76,84)(H,77,87)(H,78,86)/b16-15-,17-15-,18-16-,19-17+,20-18+,21-19+,23-20+,24-21-,53-23+,53-24+/t47-,48+,57-,60-,61+,63-,64-,65-,66+/m0/s1
InChIKeyRMJJGACCJTYCPB-LFMXMGMCSA-N
MW1395.87 g/mol
LogP8.83
Rot. Bonds32

About [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate

[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 130192657) has the molecular formula C72H102N10O12S3 and a molecular weight of 1395.87 g/mol. Its IUPAC name is [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID130192657
Molecular FormulaC72H102N10O12S3
Molecular Weight1395.87 g/mol
Exact Mass1394.68
IUPAC Name[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(CNC(=O)c3ccc4nc(CSC)c(CSc5ccccccccc5)nc4c3)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C72H102N10O12S3/c1-14-47(6)65(80(10)71(88)63(45(2)3)77-70(87)64(46(4)5)79(8)9)61(92-11)41-62(83)82-36-22-25-60(82)66(93-12)48(7)67(84)76-57(69(86)78-97(90,91)54-31-32-54)39-49-26-29-52(30-27-49)94-72(89)81-37-34-50(35-38-81)42-73-68(85)51-28-33-55-56(40-51)75-59(58(74-55)43-95-13)44-96-53-23-20-18-16-15-17-19-21-24-53/h15-21,23-24,26-30,33,40,45-48,50,54,57,60-61,63-66H,14,22,25,31-32,34-39,41-44H2,1-13H3,(H,73,85)(H,76,84)(H,77,87)(H,78,86)/b16-15-,17-15-,18-16-,19-17+,20-18+,21-19+,23-20+,24-21-,53-23+,53-24+/t47-,48+,57-,60-,61+,63-,64-,65-,66+/m0/s1
InChIKeyRMJJGACCJTYCPB-LFMXMGMCSA-N
XLogP8.83
TPSA268.18 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.87
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate
CID 138496639
[4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 123547739
1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid
CID 118932183
[4-[(2S)-3-(butan-2-ylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 167083465
2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 87277112
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(4-hexoxyphenyl)-1-(methanesulfonamido)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134386011
(2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[(4-aminophenyl)methylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 126505584
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118594377
1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid
CID 157107904
N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123473795
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 139294945

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 130192657) is [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(CNC(=O)c3ccc4nc(CSC)c(CSc5ccccccccc5)nc4c3)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is RMJJGACCJTYCPB-LFMXMGMCSA-N. The full InChI is InChI=1S/C72H102N10O12S3/c1-14-47(6)65(80(10)71(88)63(45(2)3)77-70(87)64(46(4)5)79(8)9)61(92-11)41-62(83)82-36-22-25-60(82)66(93-12)48(7)67(84)76-57(69(86)78-97(90,91)54-31-32-54)39-49-26-29-52(30-27-49)94-72(89)81-37-34-50(35-38-81)42-73-68(85)51-28-33-55-56(40-51)75-59(58(74-55)43-95-13)44-96-53-23-20-18-16-15-17-19-21-24-53/h15-21,23-24,26-30,33,40,45-48,50,54,57,60-61,63-66H,14,22,25,31-32,34-39,41-44H2,1-13H3,(H,73,85)(H,76,84)(H,77,87)(H,78,86)/b16-15-,17-15-,18-16-,19-17+,20-18+,21-19+,23-20+,24-21-,53-23+,53-24+/t47-,48+,57-,60-,61+,63-,64-,65-,66+/m0/s1.
What are the key properties of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate?
[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 1395.87 g/mol, XLogP of 8.83, 32 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[[3-(cyclodecapentaenylsulfanylmethyl)-2-(methylsulfanylmethyl)quinoxaline-6-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130192657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).