N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide

C30H41N9O4 — CID 165163471

About N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide

N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide (PubChem CID 165163471) has the molecular formula C30H41N9O4 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 165163471
• Molecular Formula: C30H41N9O4
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.33
• IUPAC Name: N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide
• SMILES: COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CNC(=O)N3CCNCC3C)C2)cc1
• InChI: InChI=1S/C30H41N9O4/c1-19-15-32-10-11-38(19)30(42)34-17-24(31)29(41)39-18-22(12-20-4-7-23(43-3)8-5-20)14-27(39)28(40)33-16-21-6-9-26-25(13-21)35-36-37(26)2/h4-9,13,19,22,24,27,32H,10-12,14-18,31H2,1-3H3,(H,33,40)(H,34,42)
• InChIKey: ZFHBASJFTGHZBL-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 159.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide (CID 165163471) is N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CNC(=O)N3CCNCC3C)C2)cc1.

What is the InChIKey of N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide?

The InChIKey is ZFHBASJFTGHZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O4/c1-19-15-32-10-11-38(19)30(42)34-17-24(31)29(41)39-18-22(12-20-4-7-23(43-3)8-5-20)14-27(39)28(40)33-16-21-6-9-26-25(13-21)35-36-37(26)2/h4-9,13,19,22,24,27,32H,10-12,14-18,31H2,1-3H3,(H,33,40)(H,34,42).

What are the key properties of N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide?

N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 591.72 g/mol, XLogP of 0.38, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3-[4-[(4-methoxyphenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 165163471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).