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

C37H47ClN8O5 — CID 162673549

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-pyrazin-2-ylpiperidine-1,4-dicarboxamide
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C37H47ClN8O5/c1-37(2,3)45-32(47)16-15-30(43-36(51)46-21-17-26(18-22-46)33(48)44-31-24-39-19-20-40-31)35(50)42-29(14-13-25-9-5-4-6-10-25)34(49)41-23-27-11-7-8-12-28(27)38/h4-12,19-20,24,26,29-30H,13-18,21-23H2,1-3H3,(H,41,49)(H,42,50)(H,43,51)(H,45,47)(H,40,44,48)/t29-,30-/m0/s1
InChIKeyLWPZLBZDCITTEZ-KYJUHHDHSA-N
MW719.29 g/mol
LogP3.99
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-pyrazin-2-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-pyrazin-2-ylpiperidine-1,4-dicarboxamide (PubChem CID 162673549) has the molecular formula C37H47ClN8O5 and a molecular weight of 719.29 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-pyrazin-2-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-pyrazin-2-ylpiperidine-1,4-dicarboxamide
PubChem CID162673549
Molecular FormulaC37H47ClN8O5
Molecular Weight719.29 g/mol
Exact Mass718.34
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-pyrazin-2-ylpiperidine-1,4-dicarboxamide
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C37H47ClN8O5/c1-37(2,3)45-32(47)16-15-30(43-36(51)46-21-17-26(18-22-46)33(48)44-31-24-39-19-20-40-31)35(50)42-29(14-13-25-9-5-4-6-10-25)34(49)41-23-27-11-7-8-12-28(27)38/h4-12,19-20,24,26,29-30H,13-18,21-23H2,1-3H3,(H,41,49)(H,42,50)(H,43,51)(H,45,47)(H,40,44,48)/t29-,30-/m0/s1
InChIKeyLWPZLBZDCITTEZ-KYJUHHDHSA-N
XLogP3.99
TPSA174.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.29
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-pyrazin-2-ylpiperidine-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-pyrazin-2-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-pyrazin-2-ylpiperidine-1,4-dicarboxamide (CID 162673549) 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-pyrazin-2-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-pyrazin-2-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-pyrazin-2-ylpiperidine-1,4-dicarboxamide is CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)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-pyrazin-2-ylpiperidine-1,4-dicarboxamide?
The InChIKey is LWPZLBZDCITTEZ-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H47ClN8O5/c1-37(2,3)45-32(47)16-15-30(43-36(51)46-21-17-26(18-22-46)33(48)44-31-24-39-19-20-40-31)35(50)42-29(14-13-25-9-5-4-6-10-25)34(49)41-23-27-11-7-8-12-28(27)38/h4-12,19-20,24,26,29-30H,13-18,21-23H2,1-3H3,(H,41,49)(H,42,50)(H,43,51)(H,45,47)(H,40,44,48)/t29-,30-/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-pyrazin-2-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-pyrazin-2-ylpiperidine-1,4-dicarboxamide has a molecular weight of 719.29 g/mol, XLogP of 3.99, 14 rotatable bonds, 5 hydrogen bond donors, and 7 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-pyrazin-2-ylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 162673549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).