tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate

C29H35N5O7 — CID 154704440

About tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate

tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate (PubChem CID 154704440) has the molecular formula C29H35N5O7 and a molecular weight of 565.63 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate
• PubChem CID: 154704440
• Molecular Formula: C29H35N5O7
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.25
• IUPAC Name: tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)c2)[nH]c1=O
• InChI: InChI=1S/C29H35N5O7/c1-29(2,3)41-28(40)34-21-10-9-20(33-26(21)38)17-6-4-5-16(13-17)14-23(35)32-22(15-18-11-12-30-25(18)37)24(36)27(39)31-19-7-8-19/h4-6,9-10,13,18-19,22H,7-8,11-12,14-15H2,1-3H3,(H,30,37)(H,31,39)(H,32,35)(H,33,38)(H,34,40)/t18-,22-/m0/s1
• InChIKey: ISGPORKJILIPOB-AVRDEDQJSA-N
• XLogP: 1.79
• TPSA: 175.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate (CID 154704440) is tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)c2)[nH]c1=O.

What is the InChIKey of tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate?

The InChIKey is ISGPORKJILIPOB-AVRDEDQJSA-N. The full InChI is InChI=1S/C29H35N5O7/c1-29(2,3)41-28(40)34-21-10-9-20(33-26(21)38)17-6-4-5-16(13-17)14-23(35)32-22(15-18-11-12-30-25(18)37)24(36)27(39)31-19-7-8-19/h4-6,9-10,13,18-19,22H,7-8,11-12,14-15H2,1-3H3,(H,30,37)(H,31,39)(H,32,35)(H,33,38)(H,34,40)/t18-,22-/m0/s1.

What are the key properties of tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate?

tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate has a molecular weight of 565.63 g/mol, XLogP of 1.79, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[3-[2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]phenyl]-2-oxo-1H-pyridin-3-yl]carbamate is sourced from PubChem (CID 154704440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).