N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C27H40N8O3 — CID 155008354

About N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 155008354) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 155008354
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCNC4CC[C@@H](CN)C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C27H40N8O3/c1-27(2,29)24(36)33-13-15-34(16-14-33)25(37)31-23-10-12-35(26(38)32-23)22-7-4-19(5-8-22)9-11-30-21-6-3-20(17-21)18-28/h4-5,7-8,10,12,20-21,30H,3,6,9,11,13-18,28-29H2,1-2H3,(H,31,32,37,38)/t20-,21?/m1/s1
• InChIKey: KQEMZRFEHXBYCA-VQCQRNETSA-N
• XLogP: 0.91
• TPSA: 151.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 155008354) is N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCNC4CC[C@@H](CN)C4)cc3)c(=O)n2)CC1.

What is the InChIKey of N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is KQEMZRFEHXBYCA-VQCQRNETSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-27(2,29)24(36)33-13-15-34(16-14-33)25(37)31-23-10-12-35(26(38)32-23)22-7-4-19(5-8-22)9-11-30-21-6-3-20(17-21)18-28/h4-5,7-8,10,12,20-21,30H,3,6,9,11,13-18,28-29H2,1-2H3,(H,31,32,37,38)/t20-,21?/m1/s1.

What are the key properties of N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 155008354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).