1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide

C41H46ClN5O5 — CID 134134387

IUPAC1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C41H46ClN5O5/c1-52-34-20-18-33(19-21-34)44-38(48)31-24-26-47(27-25-31)41(51)46-37(23-17-30-12-6-3-7-13-30)40(50)45-36(22-16-29-10-4-2-5-11-29)39(49)43-28-32-14-8-9-15-35(32)42/h2-15,18-21,31,36-37H,16-17,22-28H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)/t36-,37-/m0/s1
InChIKeyKDJMZKYMGGZIKS-BCRBLDSWSA-N
MW724.30 g/mol
LogP6.14
Rot. Bonds15

About 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide

1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide (PubChem CID 134134387) has the molecular formula C41H46ClN5O5 and a molecular weight of 724.30 g/mol. Its IUPAC name is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
PubChem CID134134387
Molecular FormulaC41H46ClN5O5
Molecular Weight724.30 g/mol
Exact Mass723.32
IUPAC Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C41H46ClN5O5/c1-52-34-20-18-33(19-21-34)44-38(48)31-24-26-47(27-25-31)41(51)46-37(23-17-30-12-6-3-7-13-30)40(50)45-36(22-16-29-10-4-2-5-11-29)39(49)43-28-32-14-8-9-15-35(32)42/h2-15,18-21,31,36-37H,16-17,22-28H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)/t36-,37-/m0/s1
InChIKeyKDJMZKYMGGZIKS-BCRBLDSWSA-N
XLogP6.14
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.30
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide (CID 134134387) is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide is COc1ccc(NC(=O)C2CCN(C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide?
The InChIKey is KDJMZKYMGGZIKS-BCRBLDSWSA-N. The full InChI is InChI=1S/C41H46ClN5O5/c1-52-34-20-18-33(19-21-34)44-38(48)31-24-26-47(27-25-31)41(51)46-37(23-17-30-12-6-3-7-13-30)40(50)45-36(22-16-29-10-4-2-5-11-29)39(49)43-28-32-14-8-9-15-35(32)42/h2-15,18-21,31,36-37H,16-17,22-28H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)/t36-,37-/m0/s1.
What are the key properties of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide?
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide has a molecular weight of 724.30 g/mol, XLogP of 6.14, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide is sourced from PubChem (CID 134134387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).