N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C28H41N9O4 — CID 154651386

About N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154651386) has the molecular formula C28H41N9O4 and a molecular weight of 567.70 g/mol. Its IUPAC name is N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154651386
• Molecular Formula: C28H41N9O4
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.33
• IUPAC Name: N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C[C@H](N)C(=O)N4CCCC(N)CC4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C28H41N9O4/c1-28(2,31)25(39)35-14-16-36(17-15-35)26(40)32-23-10-13-37(27(41)33-23)21-7-5-19(6-8-21)18-22(30)24(38)34-11-3-4-20(29)9-12-34/h5-8,10,13,20,22H,3-4,9,11-12,14-18,29-31H2,1-2H3,(H,32,33,40,41)/t20?,22-/m0/s1
• InChIKey: OMIGVRRGBOHDRX-IAXKEJLGSA-N
• XLogP: -0.14
• TPSA: 185.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154651386) is N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C[C@H](N)C(=O)N4CCCC(N)CC4)cc3)c(=O)n2)CC1.

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

The InChIKey is OMIGVRRGBOHDRX-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H41N9O4/c1-28(2,31)25(39)35-14-16-36(17-15-35)26(40)32-23-10-13-37(27(41)33-23)21-7-5-19(6-8-21)18-22(30)24(38)34-11-3-4-20(29)9-12-34/h5-8,10,13,20,22H,3-4,9,11-12,14-18,29-31H2,1-2H3,(H,32,33,40,41)/t20?,22-/m0/s1.

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

N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 567.70 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154651386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).