N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

C29H41N5O5 — CID 164731015

About N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 164731015) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
• PubChem CID: 164731015
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C29H41N5O5/c1-17(2)14-21(32-27(38)23-16-18-10-7-8-12-22(18)34(23)6)26(37)31-20(15-19-11-9-13-30-25(19)36)24(35)28(39)33-29(3,4)5/h7-8,10,12,16-17,19-21H,9,11,13-15H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)/t19-,20-,21-/m0/s1
• InChIKey: NQCMUOBTLXAOEV-ACRUOGEOSA-N
• XLogP: 2.21
• TPSA: 138.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	2.21
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-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (CID 164731015) is N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-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-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC(C)(C)C.

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

The InChIKey is NQCMUOBTLXAOEV-ACRUOGEOSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-17(2)14-21(32-27(38)23-16-18-10-7-8-12-22(18)34(23)6)26(37)31-20(15-19-11-9-13-30-25(19)36)24(35)28(39)33-29(3,4)5/h7-8,10,12,16-17,19-21H,9,11,13-15H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)/t19-,20-,21-/m0/s1.

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

N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 2.21, 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-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 164731015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).