benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H34N4O5 — CID 10029599

About benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10029599) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 10029599
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nccc2ccccc12
• InChI: InChI=1S/C29H34N4O5/c1-4-23(26(34)28(36)31-17-25-22-13-9-8-12-21(22)14-15-30-25)32-27(35)24(16-19(2)3)33-29(37)38-18-20-10-6-5-7-11-20/h5-15,19,23-24H,4,16-18H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t23-,24-/m0/s1
• InChIKey: SFOHMHDPSOPFJL-ZEQRLZLVSA-N
• XLogP: 3.66
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10029599) is benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nccc2ccccc12.

What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is SFOHMHDPSOPFJL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-4-23(26(34)28(36)31-17-25-22-13-9-8-12-21(22)14-15-30-25)32-27(35)24(16-19(2)3)33-29(37)38-18-20-10-6-5-7-11-20/h5-15,19,23-24H,4,16-18H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t23-,24-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 518.61 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10029599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).