N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide

C30H34Cl2N4O5 — CID 134565923

About N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide

N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 134565923) has the molecular formula C30H34Cl2N4O5 and a molecular weight of 601.53 g/mol. Its IUPAC name is N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide
• PubChem CID: 134565923
• Molecular Formula: C30H34Cl2N4O5
• Molecular Weight: 601.53 g/mol
• Exact Mass: 600.19
• IUPAC Name: N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide
• SMILES: COc1ccc(C(O)N[C@@H](c2ccc(Cl)cc2)[C@H](NC(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c(OC(C)C)c1
• InChI: InChI=1S/C30H34Cl2N4O5/c1-18(2)41-25-16-23(40-3)12-13-24(25)29(38)34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)35-30(39)36-15-14-33-26(37)17-36/h4-13,16,18,27-29,34,38H,14-15,17H2,1-3H3,(H,33,37)(H,35,39)/t27-,28+,29?/m0/s1
• InChIKey: TVRRNEZGDRYXPN-POZJPKTBSA-N
• XLogP: 4.99
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide?

The IUPAC name of N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide (CID 134565923) is N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide?

The canonical SMILES for N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide is COc1ccc(C(O)N[C@@H](c2ccc(Cl)cc2)[C@H](NC(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c(OC(C)C)c1.

What is the InChIKey of N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide?

The InChIKey is TVRRNEZGDRYXPN-POZJPKTBSA-N. The full InChI is InChI=1S/C30H34Cl2N4O5/c1-18(2)41-25-16-23(40-3)12-13-24(25)29(38)34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)35-30(39)36-15-14-33-26(37)17-36/h4-13,16,18,27-29,34,38H,14-15,17H2,1-3H3,(H,33,37)(H,35,39)/t27-,28+,29?/m0/s1.

What are the key properties of N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide?

N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 601.53 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 134565923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).