(2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C32H50N4O6 — CID 91307409

IUPAC(2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C32H50N4O6/c1-19(2)23(16-20(3)28(39)36-18-22(37)17-24(36)30(41)42)35(10)29(40)26(31(4,5)6)34-27(38)25(33-9)32(7,8)21-14-12-11-13-15-21/h11-16,19,22-26,33,37H,17-18H2,1-10H3,(H,34,38)(H,41,42)/t22-,23-,24+,25-,26-/m1/s1
InChIKeyKEQRNTVHTPHPFB-WSGIOKLISA-N
MW586.77 g/mol
LogP2.56
Rot. Bonds11

About (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 91307409) has the molecular formula C32H50N4O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID91307409
Molecular FormulaC32H50N4O6
Molecular Weight586.77 g/mol
Exact Mass586.37
IUPAC Name(2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C32H50N4O6/c1-19(2)23(16-20(3)28(39)36-18-22(37)17-24(36)30(41)42)35(10)29(40)26(31(4,5)6)34-27(38)25(33-9)32(7,8)21-14-12-11-13-15-21/h11-16,19,22-26,33,37H,17-18H2,1-10H3,(H,34,38)(H,41,42)/t22-,23-,24+,25-,26-/m1/s1
InChIKeyKEQRNTVHTPHPFB-WSGIOKLISA-N
XLogP2.56
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.77
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 91307409) is (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KEQRNTVHTPHPFB-WSGIOKLISA-N. The full InChI is InChI=1S/C32H50N4O6/c1-19(2)23(16-20(3)28(39)36-18-22(37)17-24(36)30(41)42)35(10)29(40)26(31(4,5)6)34-27(38)25(33-9)32(7,8)21-14-12-11-13-15-21/h11-16,19,22-26,33,37H,17-18H2,1-10H3,(H,34,38)(H,41,42)/t22-,23-,24+,25-,26-/m1/s1.
What are the key properties of (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 586.77 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91307409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).