(2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide

C26H39N9O3 — CID 155008694

About (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide

(2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide (PubChem CID 155008694) has the molecular formula C26H39N9O3 and a molecular weight of 525.66 g/mol. Its IUPAC name is (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide
• PubChem CID: 155008694
• Molecular Formula: C26H39N9O3
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.32
• IUPAC Name: (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide
• SMILES: C[C@H]1CN(C(=O)C(C)(C)N)C[C@@H](N)N1C(=O)Nc1ccn(-c2ccc(CN3CCC(N)CC3)cc2)c(=O)n1
• InChI: InChI=1S/C26H39N9O3/c1-17-14-33(23(36)26(2,3)29)16-21(28)35(17)25(38)31-22-10-13-34(24(37)30-22)20-6-4-18(5-7-20)15-32-11-8-19(27)9-12-32/h4-7,10,13,17,19,21H,8-9,11-12,14-16,27-29H2,1-3H3,(H,30,31,37,38)/t17-,21-/m0/s1
• InChIKey: XHSAXULBKNYVQT-UWJYYQICSA-N
• XLogP: 0.24
• TPSA: 168.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide?

The IUPAC name of (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide (CID 155008694) is (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide.

What is the SMILES notation for (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide?

The canonical SMILES for (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide is C[C@H]1CN(C(=O)C(C)(C)N)C[C@@H](N)N1C(=O)Nc1ccn(-c2ccc(CN3CCC(N)CC3)cc2)c(=O)n1.

What is the InChIKey of (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide?

The InChIKey is XHSAXULBKNYVQT-UWJYYQICSA-N. The full InChI is InChI=1S/C26H39N9O3/c1-17-14-33(23(36)26(2,3)29)16-21(28)35(17)25(38)31-22-10-13-34(24(37)30-22)20-6-4-18(5-7-20)15-32-11-8-19(27)9-12-32/h4-7,10,13,17,19,21H,8-9,11-12,14-16,27-29H2,1-3H3,(H,30,31,37,38)/t17-,21-/m0/s1.

What are the key properties of (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide?

(2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide is sourced from PubChem (CID 155008694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).