(2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C42H71N7O9S — CID 146429191

IUPAC(2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILESC/C=C(/C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(CS(C)(=O)=O)C(=O)NCc1ccc(N)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C42H71N7O9S/c1-14-27(6)37(48(10)42(54)35(25(2)3)46-41(53)36(26(4)5)47(8)9)33(57-11)22-34(50)49-21-15-16-32(49)38(58-12)28(7)39(51)45-31(24-59(13,55)56)40(52)44-23-29-17-19-30(43)20-18-29/h14,17-20,25-26,28,31-33,35-38H,15-16,21-24,43H2,1-13H3,(H,44,52)(H,45,51)(H,46,53)/b27-14-/t28-,31?,32+,33-,35+,36+,37+,38-/m1/s1
InChIKeyPEYMQFIDCQBMEQ-WUIJTGTCSA-N
MW850.14 g/mol
LogP1.98
Rot. Bonds22

About (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

(2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 146429191) has the molecular formula C42H71N7O9S and a molecular weight of 850.14 g/mol. Its IUPAC name is (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
PubChem CID146429191
Molecular FormulaC42H71N7O9S
Molecular Weight850.14 g/mol
Exact Mass849.50
IUPAC Name(2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILESC/C=C(/C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(CS(C)(=O)=O)C(=O)NCc1ccc(N)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C42H71N7O9S/c1-14-27(6)37(48(10)42(54)35(25(2)3)46-41(53)36(26(4)5)47(8)9)33(57-11)22-34(50)49-21-15-16-32(49)38(58-12)28(7)39(51)45-31(24-59(13,55)56)40(52)44-23-29-17-19-30(43)20-18-29/h14,17-20,25-26,28,31-33,35-38H,15-16,21-24,43H2,1-13H3,(H,44,52)(H,45,51)(H,46,53)/b27-14-/t28-,31?,32+,33-,35+,36+,37+,38-/m1/s1
InChIKeyPEYMQFIDCQBMEQ-WUIJTGTCSA-N
XLogP1.98
TPSA209.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.14
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-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 139294994
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
1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 155109904
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[2-[(4-aminophenyl)methylamino]-1-cyano-2-oxoethyl]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 146428976
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[2-(4-aminophenyl)ethylamino]-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 71657059
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-(4-aminophenyl)propylamino]-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 146428975
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[(4-aminophenyl)methylsulfonylamino]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 154971179
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[[4-(propan-2-ylamino)phenyl]methylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139294996
(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-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139294947
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139379137
(2S)-N-[(3R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 126542037

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 146429191) is (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is C/C=C(/C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(CS(C)(=O)=O)C(=O)NCc1ccc(N)cc1)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 (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The InChIKey is PEYMQFIDCQBMEQ-WUIJTGTCSA-N. The full InChI is InChI=1S/C42H71N7O9S/c1-14-27(6)37(48(10)42(54)35(25(2)3)46-41(53)36(26(4)5)47(8)9)33(57-11)22-34(50)49-21-15-16-32(49)38(58-12)28(7)39(51)45-31(24-59(13,55)56)40(52)44-23-29-17-19-30(43)20-18-29/h14,17-20,25-26,28,31-33,35-38H,15-16,21-24,43H2,1-13H3,(H,44,52)(H,45,51)(H,46,53)/b27-14-/t28-,31?,32+,33-,35+,36+,37+,38-/m1/s1.
What are the key properties of (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
(2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 850.14 g/mol, XLogP of 1.98, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z,4S,5R)-7-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyl-7-oxohept-2-en-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 146429191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).