tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate

C31H39N5O7 — CID 171345063

About tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate

tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate (PubChem CID 171345063) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate
• PubChem CID: 171345063
• Molecular Formula: C31H39N5O7
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.28
• IUPAC Name: tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c(=O)c1
• InChI: InChI=1S/C31H39N5O7/c1-31(2,3)43-30(42)34-22-12-14-36(25(37)17-22)24(15-19-9-10-19)28(40)35-23(16-21-11-13-32-27(21)39)26(38)29(41)33-18-20-7-5-4-6-8-20/h4-8,12,14,17,19,21,23-24H,9-11,13,15-16,18H2,1-3H3,(H,32,39)(H,33,41)(H,34,42)(H,35,40)/t21-,23-,24-/m0/s1
• InChIKey: DJBJOZYEGIDUBV-XWGVYQGASA-N
• XLogP: 2.43
• TPSA: 164.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate (CID 171345063) is tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c(=O)c1.

What is the InChIKey of tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate?

The InChIKey is DJBJOZYEGIDUBV-XWGVYQGASA-N. The full InChI is InChI=1S/C31H39N5O7/c1-31(2,3)43-30(42)34-22-12-14-36(25(37)17-22)24(15-19-9-10-19)28(40)35-23(16-21-11-13-32-27(21)39)26(38)29(41)33-18-20-7-5-4-6-8-20/h4-8,12,14,17,19,21,23-24H,9-11,13,15-16,18H2,1-3H3,(H,32,39)(H,33,41)(H,34,42)(H,35,40)/t21-,23-,24-/m0/s1.

What are the key properties of tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate?

tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate has a molecular weight of 593.68 g/mol, XLogP of 2.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate is sourced from PubChem (CID 171345063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).