1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide

C40H51ClN6O6 — CID 162667961

IUPAC1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C40H51ClN6O6/c1-40(2,3)46-35(48)21-20-34(45-39(52)47-24-22-28(23-25-47)36(49)43-30-15-17-31(53-4)18-16-30)38(51)44-33(19-14-27-10-6-5-7-11-27)37(50)42-26-29-12-8-9-13-32(29)41/h5-13,15-18,28,33-34H,14,19-26H2,1-4H3,(H,42,50)(H,43,49)(H,44,51)(H,45,52)(H,46,48)/t33-,34-/m0/s1
InChIKeyCPLWQMIMLIPHCZ-HEVIKAOCSA-N
MW747.34 g/mol
LogP5.21
Rot. Bonds15

About 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide

1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide (PubChem CID 162667961) has the molecular formula C40H51ClN6O6 and a molecular weight of 747.34 g/mol. Its IUPAC name is 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
PubChem CID162667961
Molecular FormulaC40H51ClN6O6
Molecular Weight747.34 g/mol
Exact Mass746.36
IUPAC Name1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C40H51ClN6O6/c1-40(2,3)46-35(48)21-20-34(45-39(52)47-24-22-28(23-25-47)36(49)43-30-15-17-31(53-4)18-16-30)38(51)44-33(19-14-27-10-6-5-7-11-27)37(50)42-26-29-12-8-9-13-32(29)41/h5-13,15-18,28,33-34H,14,19-26H2,1-4H3,(H,42,50)(H,43,49)(H,44,51)(H,45,52)(H,46,48)/t33-,34-/m0/s1
InChIKeyCPLWQMIMLIPHCZ-HEVIKAOCSA-N
XLogP5.21
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.34
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-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)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide (CID 162667961) is 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide is COc1ccc(NC(=O)C2CCN(C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide?
The InChIKey is CPLWQMIMLIPHCZ-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H51ClN6O6/c1-40(2,3)46-35(48)21-20-34(45-39(52)47-24-22-28(23-25-47)36(49)43-30-15-17-31(53-4)18-16-30)38(51)44-33(19-14-27-10-6-5-7-11-27)37(50)42-26-29-12-8-9-13-32(29)41/h5-13,15-18,28,33-34H,14,19-26H2,1-4H3,(H,42,50)(H,43,49)(H,44,51)(H,45,52)(H,46,48)/t33-,34-/m0/s1.
What are the key properties of 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide?
1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide has a molecular weight of 747.34 g/mol, XLogP of 5.21, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide is sourced from PubChem (CID 162667961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).