(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide

C34H49N5O7S — CID 123200928

IUPAC(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C34H49N5O7S/c1-22(2)27(20-23(3)30(40)37-47(45,46)21-24-16-18-26(19-17-24)39(43)44)38(10)32(42)29(33(4,5)6)36-31(41)28(35-9)34(7,8)25-14-12-11-13-15-25/h11-20,22,27-29,35H,21H2,1-10H3,(H,36,41)(H,37,40)/t27-,28-,29-/m1/s1
InChIKeyULOLPBZGBXXWDO-MPFGFTFXSA-N
MW671.86 g/mol
LogP4.07
Rot. Bonds14

About (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide (PubChem CID 123200928) has the molecular formula C34H49N5O7S and a molecular weight of 671.86 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide
PubChem CID123200928
Molecular FormulaC34H49N5O7S
Molecular Weight671.86 g/mol
Exact Mass671.34
IUPAC Name(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C34H49N5O7S/c1-22(2)27(20-23(3)30(40)37-47(45,46)21-24-16-18-26(19-17-24)39(43)44)38(10)32(42)29(33(4,5)6)36-31(41)28(35-9)34(7,8)25-14-12-11-13-15-25/h11-20,22,27-29,35H,21H2,1-10H3,(H,36,41)(H,37,40)/t27-,28-,29-/m1/s1
InChIKeyULOLPBZGBXXWDO-MPFGFTFXSA-N
XLogP4.07
TPSA167.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.86
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide?
The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide (CID 123200928) is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide.
What is the SMILES notation for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide?
The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide?
The InChIKey is ULOLPBZGBXXWDO-MPFGFTFXSA-N. The full InChI is InChI=1S/C34H49N5O7S/c1-22(2)27(20-23(3)30(40)37-47(45,46)21-24-16-18-26(19-17-24)39(43)44)38(10)32(42)29(33(4,5)6)36-31(41)28(35-9)34(7,8)25-14-12-11-13-15-25/h11-20,22,27-29,35H,21H2,1-10H3,(H,36,41)(H,37,40)/t27-,28-,29-/m1/s1.
What are the key properties of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide?
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide has a molecular weight of 671.86 g/mol, XLogP of 4.07, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide is sourced from PubChem (CID 123200928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).