[(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate

C30H40N4O12 — CID 175250733

About [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate

[(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate (PubChem CID 175250733) has the molecular formula C30H40N4O12 and a molecular weight of 648.67 g/mol. Its IUPAC name is [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate.

Molecular Properties

• Compound Name: [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate
• PubChem CID: 175250733
• Molecular Formula: C30H40N4O12
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.26
• IUPAC Name: [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate
• SMILES: COC(=O)O[C@H](C)N1CC[C@@H](C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c(OC)cccc3[nH]2)C(=O)COCOC(=O)O)C1=O
• InChI: InChI=1S/C30H40N4O12/c1-16(2)11-22(33-27(37)23-13-19-20(31-23)7-6-8-25(19)42-4)26(36)32-21(24(35)14-44-15-45-29(39)40)12-18-9-10-34(28(18)38)17(3)46-30(41)43-5/h6-8,13,16-18,21-22,31H,9-12,14-15H2,1-5H3,(H,32,36)(H,33,37)(H,39,40)/t17-,18+,21+,22+/m1/s1
• InChIKey: QCJKCGMPKLLUMU-KSCDAYEDSA-N
• XLogP: 2.41
• TPSA: 211.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate?

The IUPAC name of [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate (CID 175250733) is [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate.

What is the SMILES notation for [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate?

The canonical SMILES for [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate is COC(=O)O[C@H](C)N1CC[C@@H](C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c(OC)cccc3[nH]2)C(=O)COCOC(=O)O)C1=O.

What is the InChIKey of [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate?

The InChIKey is QCJKCGMPKLLUMU-KSCDAYEDSA-N. The full InChI is InChI=1S/C30H40N4O12/c1-16(2)11-22(33-27(37)23-13-19-20(31-23)7-6-8-25(19)42-4)26(36)32-21(24(35)14-44-15-45-29(39)40)12-18-9-10-34(28(18)38)17(3)46-30(41)43-5/h6-8,13,16-18,21-22,31H,9-12,14-15H2,1-5H3,(H,32,36)(H,33,37)(H,39,40)/t17-,18+,21+,22+/m1/s1.

What are the key properties of [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate?

[(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate has a molecular weight of 648.67 g/mol, XLogP of 2.41, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate is sourced from PubChem (CID 175250733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).