N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C26H37N9O4 — CID 155006551

About N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 155006551) has the molecular formula C26H37N9O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 155006551
• Molecular Formula: C26H37N9O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.30
• IUPAC Name: N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC1CN(C(=O)C(N)c2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CC1N
• InChI: InChI=1S/C26H37N9O4/c1-16-14-34(15-19(16)27)22(36)21(28)17-4-6-18(7-5-17)35-9-8-20(31-25(35)39)30-24(38)33-12-10-32(11-13-33)23(37)26(2,3)29/h4-9,16,19,21H,10-15,27-29H2,1-3H3,(H,30,31,38,39)
• InChIKey: OFSXMGUIDXECMS-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 185.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 155006551) is N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC1CN(C(=O)C(N)c2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CC1N.

What is the InChIKey of N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is OFSXMGUIDXECMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N9O4/c1-16-14-34(15-19(16)27)22(36)21(28)17-4-6-18(7-5-17)35-9-8-20(31-25(35)39)30-24(38)33-12-10-32(11-13-33)23(37)26(2,3)29/h4-9,16,19,21H,10-15,27-29H2,1-3H3,(H,30,31,38,39).

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

N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 539.64 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-amino-2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 155006551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).