[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate

C30H41N5O7 — CID 156882224

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)[C@@H]3CCCN3C)cc12
InChIInChI=1S/C30H41N5O7/c1-17(2)13-22(34-29(39)23-15-19-20(32-23)7-5-9-26(19)41-4)28(38)33-21(14-18-10-11-31-27(18)37)25(36)16-42-30(40)24-8-6-12-35(24)3/h5,7,9,15,17-18,21-22,24,32H,6,8,10-14,16H2,1-4H3,(H,31,37)(H,33,38)(H,34,39)/t18-,21-,22-,24-/m0/s1
InChIKeyNSJHAPYQRBAZBI-CKLTXHEASA-N
MW583.69 g/mol
LogP1.54
Rot. Bonds13

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate (PubChem CID 156882224) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate
PubChem CID156882224
Molecular FormulaC30H41N5O7
Molecular Weight583.69 g/mol
Exact Mass583.30
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)[C@@H]3CCCN3C)cc12
InChIInChI=1S/C30H41N5O7/c1-17(2)13-22(34-29(39)23-15-19-20(32-23)7-5-9-26(19)41-4)28(38)33-21(14-18-10-11-31-27(18)37)25(36)16-42-30(40)24-8-6-12-35(24)3/h5,7,9,15,17-18,21-22,24,32H,6,8,10-14,16H2,1-4H3,(H,31,37)(H,33,38)(H,34,39)/t18-,21-,22-,24-/m0/s1
InChIKeyNSJHAPYQRBAZBI-CKLTXHEASA-N
XLogP1.54
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate (CID 156882224) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)[C@@H]3CCCN3C)cc12.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is NSJHAPYQRBAZBI-CKLTXHEASA-N. The full InChI is InChI=1S/C30H41N5O7/c1-17(2)13-22(34-29(39)23-15-19-20(32-23)7-5-9-26(19)41-4)28(38)33-21(14-18-10-11-31-27(18)37)25(36)16-42-30(40)24-8-6-12-35(24)3/h5,7,9,15,17-18,21-22,24,32H,6,8,10-14,16H2,1-4H3,(H,31,37)(H,33,38)(H,34,39)/t18-,21-,22-,24-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 1.54, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 156882224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).