(2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide

C30H49N5O6 — CID 167254611

About (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide

(2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide (PubChem CID 167254611) has the molecular formula C30H49N5O6 and a molecular weight of 575.75 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide
• PubChem CID: 167254611
• Molecular Formula: C30H49N5O6
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.37
• IUPAC Name: (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide
• SMILES: CCC[C@H](NC(=O)[C@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C30H49N5O6/c1-5-10-21(33-27(39)23(18-11-7-6-8-12-18)35-29(41)30(2,3)4)26(38)34-22(17-19-13-9-16-31-25(19)37)24(36)28(40)32-20-14-15-20/h18-23H,5-17H2,1-4H3,(H,31,37)(H,32,40)(H,33,39)(H,34,38)(H,35,41)/t19-,21-,22-,23+/m0/s1
• InChIKey: DBMKITLPBDCDME-XXTHSBEZSA-N
• XLogP: 1.63
• TPSA: 162.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
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 (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide (CID 167254611) is (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide is CCC[C@H](NC(=O)[C@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide?

The InChIKey is DBMKITLPBDCDME-XXTHSBEZSA-N. The full InChI is InChI=1S/C30H49N5O6/c1-5-10-21(33-27(39)23(18-11-7-6-8-12-18)35-29(41)30(2,3)4)26(38)34-22(17-19-13-9-16-31-25(19)37)24(36)28(40)32-20-14-15-20/h18-23H,5-17H2,1-4H3,(H,31,37)(H,32,40)(H,33,39)(H,34,38)(H,35,41)/t19-,21-,22-,23+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide?

(2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide has a molecular weight of 575.75 g/mol, XLogP of 1.63, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide is sourced from PubChem (CID 167254611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).