N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide

C31H37N5O5 — CID 146362899

About N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide

N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 146362899) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
• PubChem CID: 146362899
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
• SMILES: Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC(C)(C)C)cc2ccccc21
• InChI: InChI=1S/C31H37N5O5/c1-31(2,3)35-30(41)26(37)22(17-21-14-15-32-27(21)38)33-28(39)23(16-19-10-6-5-7-11-19)34-29(40)25-18-20-12-8-9-13-24(20)36(25)4/h5-13,18,21-23H,14-17H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)/t21-,22-,23-/m0/s1
• InChIKey: NJLUAXVZKVXEPW-VABKMULXSA-N
• XLogP: 2.01
• TPSA: 138.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
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 N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide (CID 146362899) is N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC(C)(C)C)cc2ccccc21.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide?

The InChIKey is NJLUAXVZKVXEPW-VABKMULXSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-31(2,3)35-30(41)26(37)22(17-21-14-15-32-27(21)38)33-28(39)23(16-19-10-6-5-7-11-19)34-29(40)25-18-20-12-8-9-13-24(20)36(25)4/h5-13,18,21-23H,14-17H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)/t21-,22-,23-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide?

N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 146362899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).