N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

C29H45N5O6 — CID 167254931

About N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 167254931) has the molecular formula C29H45N5O6 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 167254931
• Molecular Formula: C29H45N5O6
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.34
• IUPAC Name: N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
• SMILES: C[C@@H](NC(=O)C(C)(C)C)C(=O)N(C)[C@@H](CC12CC(C1)C2)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C29H45N5O6/c1-16(31-27(40)28(2,3)4)26(39)34(5)21(15-29-12-17(13-29)14-29)24(37)33-20(11-18-7-6-10-30-23(18)36)22(35)25(38)32-19-8-9-19/h16-21H,6-15H2,1-5H3,(H,30,36)(H,31,40)(H,32,38)(H,33,37)/t16-,17?,18+,20+,21+,29?/m1/s1
• InChIKey: IWGMAVWMDIEHQS-SECWXCEHSA-N
• XLogP: 0.80
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	0.80
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-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (CID 167254931) is N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is C[C@@H](NC(=O)C(C)(C)C)C(=O)N(C)[C@@H](CC12CC(C1)C2)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?

The InChIKey is IWGMAVWMDIEHQS-SECWXCEHSA-N. The full InChI is InChI=1S/C29H45N5O6/c1-16(31-27(40)28(2,3)4)26(39)34(5)21(15-29-12-17(13-29)14-29)24(37)33-20(11-18-7-6-10-30-23(18)36)22(35)25(38)32-19-8-9-19/h16-21H,6-15H2,1-5H3,(H,30,36)(H,31,40)(H,32,38)(H,33,37)/t16-,17?,18+,20+,21+,29?/m1/s1.

What are the key properties of N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?

N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 559.71 g/mol, XLogP of 0.80, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 167254931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).