(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C39H52N6O13 — CID 146197594

IUPAC(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESC=C1C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C(C)(C)C)C1
InChIInChI=1S/C39H52N6O13/c1-21(2)15-27(35(50)43-14-10-12-28(43)38(54)55)41-34(49)29-16-22(3)20-44(29)36(51)31(39(4,5)6)42-33(48)26(11-8-9-13-30(46)58-7)40-32(47)23-17-24(37(52)53)19-25(18-23)45(56)57/h9,13,17-19,21,26-29,31H,3,8,10-12,14-16,20H2,1-2,4-7H3,(H,40,47)(H,41,49)(H,42,48)(H,52,53)(H,54,55)/b13-9+/t26-,27-,28-,29-,31+/m0/s1
InChIKeyFNGRQSLJBYBDTO-PIAKKTFESA-N
MW812.87 g/mol
LogP2.20
Rot. Bonds17

About (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 146197594) has the molecular formula C39H52N6O13 and a molecular weight of 812.87 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID146197594
Molecular FormulaC39H52N6O13
Molecular Weight812.87 g/mol
Exact Mass812.36
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESC=C1C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C(C)(C)C)C1
InChIInChI=1S/C39H52N6O13/c1-21(2)15-27(35(50)43-14-10-12-28(43)38(54)55)41-34(49)29-16-22(3)20-44(29)36(51)31(39(4,5)6)42-33(48)26(11-8-9-13-30(46)58-7)40-32(47)23-17-24(37(52)53)19-25(18-23)45(56)57/h9,13,17-19,21,26-29,31H,3,8,10-12,14-16,20H2,1-2,4-7H3,(H,40,47)(H,41,49)(H,42,48)(H,52,53)(H,54,55)/b13-9+/t26-,27-,28-,29-,31+/m0/s1
InChIKeyFNGRQSLJBYBDTO-PIAKKTFESA-N
XLogP2.20
TPSA271.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.87
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 146197594) is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is C=C1C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C(C)(C)C)C1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FNGRQSLJBYBDTO-PIAKKTFESA-N. The full InChI is InChI=1S/C39H52N6O13/c1-21(2)15-27(35(50)43-14-10-12-28(43)38(54)55)41-34(49)29-16-22(3)20-44(29)36(51)31(39(4,5)6)42-33(48)26(11-8-9-13-30(46)58-7)40-32(47)23-17-24(37(52)53)19-25(18-23)45(56)57/h9,13,17-19,21,26-29,31H,3,8,10-12,14-16,20H2,1-2,4-7H3,(H,40,47)(H,41,49)(H,42,48)(H,52,53)(H,54,55)/b13-9+/t26-,27-,28-,29-,31+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 812.87 g/mol, XLogP of 2.20, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146197594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).