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-pyridin-3-ylpiperidine-1,4-dicarboxamide

C38H48ClN7O5 — CID 162650375

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-pyridin-3-ylpiperidine-1,4-dicarboxamide
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C38H48ClN7O5/c1-38(2,3)45-33(47)18-17-32(44-37(51)46-22-19-27(20-23-46)34(48)42-29-13-9-21-40-25-29)36(50)43-31(16-15-26-10-5-4-6-11-26)35(49)41-24-28-12-7-8-14-30(28)39/h4-14,21,25,27,31-32H,15-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,50)(H,44,51)(H,45,47)/t31-,32-/m0/s1
InChIKeyNFQOOWPSMJNNBA-ACHIHNKUSA-N
MW718.30 g/mol
LogP4.59
Rot. Bonds14

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-pyridin-3-ylpiperidine-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-pyridin-3-ylpiperidine-1,4-dicarboxamide (PubChem CID 162650375) has the molecular formula C38H48ClN7O5 and a molecular weight of 718.30 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-pyridin-3-ylpiperidine-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-pyridin-3-ylpiperidine-1,4-dicarboxamide
PubChem CID162650375
Molecular FormulaC38H48ClN7O5
Molecular Weight718.30 g/mol
Exact Mass717.34
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-pyridin-3-ylpiperidine-1,4-dicarboxamide
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C38H48ClN7O5/c1-38(2,3)45-33(47)18-17-32(44-37(51)46-22-19-27(20-23-46)34(48)42-29-13-9-21-40-25-29)36(50)43-31(16-15-26-10-5-4-6-11-26)35(49)41-24-28-12-7-8-14-30(28)39/h4-14,21,25,27,31-32H,15-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,50)(H,44,51)(H,45,47)/t31-,32-/m0/s1
InChIKeyNFQOOWPSMJNNBA-ACHIHNKUSA-N
XLogP4.59
TPSA161.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.30
LogP ≤ 54.59
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-pyridin-3-ylpiperidine-1,4-dicarboxamide with MolForge

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Related Compounds

(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-3-(4-phenylphenyl)butanamide
CID 57401143
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyridin-2-ylpiperidine-1,4-dicarboxamide
CID 137636959
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
CID 137656505
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-pyrazin-2-ylpiperidine-1,4-dicarboxamide
CID 162673549
4-(3-(2-chlorophenyl)propanamido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068194
4-(3-(2-chlorobenzyl)ureido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068198
(S)-4-(4-{2-[1-(Acetyl-ethyl-amino)-ethyl]-phenyl}-piperazin-1-yl)-3-(4-chloro-benzyl)-4-oxo-N-pyridin-2-ylmethyl-butyramide
CID 44349470
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 121437804
N-(2-chloro-3-pyridinyl)-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 2101712
1-[3-(2-Chloro-phenyl)-ureido]-cyclohexanecarboxylic acid (pyridin-3-ylmethyl)-amide
CID 6487903
N-(3-Chloro-2-methylphenyl)-N'-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017306
N'-[(4-Chlorophenyl)methyl]-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017348

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-pyridin-3-ylpiperidine-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-pyridin-3-ylpiperidine-1,4-dicarboxamide (CID 162650375) 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-pyridin-3-ylpiperidine-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-pyridin-3-ylpiperidine-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-pyridin-3-ylpiperidine-1,4-dicarboxamide is CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl.
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-pyridin-3-ylpiperidine-1,4-dicarboxamide?
The InChIKey is NFQOOWPSMJNNBA-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H48ClN7O5/c1-38(2,3)45-33(47)18-17-32(44-37(51)46-22-19-27(20-23-46)34(48)42-29-13-9-21-40-25-29)36(50)43-31(16-15-26-10-5-4-6-11-26)35(49)41-24-28-12-7-8-14-30(28)39/h4-14,21,25,27,31-32H,15-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,50)(H,44,51)(H,45,47)/t31-,32-/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-pyridin-3-ylpiperidine-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-pyridin-3-ylpiperidine-1,4-dicarboxamide has a molecular weight of 718.30 g/mol, XLogP of 4.59, 14 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-pyridin-3-ylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 162650375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).