2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid

C32H29N5O7 — CID 58686990

About 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid

2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid (PubChem CID 58686990) has the molecular formula C32H29N5O7 and a molecular weight of 595.61 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid
• PubChem CID: 58686990
• Molecular Formula: C32H29N5O7
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.21
• IUPAC Name: 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid
• SMILES: Cc1c(CC(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)OCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)ncn1
• InChI: InChI=1S/C32H29N5O7/c1-16-19(11-26(38)39)4-5-22-21(16)6-7-23(22)36-31(42)24-12-25(35-15-34-24)32(43)44-14-17-2-3-18-8-9-37(13-20(18)10-17)28-27(33)29(40)30(28)41/h2-5,10,12,15,23H,6-9,11,13-14,33H2,1H3,(H,36,42)(H,38,39)/t23-/m0/s1
• InChIKey: YDBNACAWBCXJDR-QHCPKHFHSA-N
• XLogP: 1.93
• TPSA: 181.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid?

The IUPAC name of 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid (CID 58686990) is 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid?

The canonical SMILES for 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid is Cc1c(CC(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)OCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)ncn1.

What is the InChIKey of 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid?

The InChIKey is YDBNACAWBCXJDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H29N5O7/c1-16-19(11-26(38)39)4-5-22-21(16)6-7-23(22)36-31(42)24-12-25(35-15-34-24)32(43)44-14-17-2-3-18-8-9-37(13-20(18)10-17)28-27(33)29(40)30(28)41/h2-5,10,12,15,23H,6-9,11,13-14,33H2,1H3,(H,36,42)(H,38,39)/t23-/m0/s1.

What are the key properties of 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid?

2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid has a molecular weight of 595.61 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid is sourced from PubChem (CID 58686990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).