N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

C29H31ClN8O2 — CID 122554407

About N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122554407) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 122554407
• Molecular Formula: C29H31ClN8O2
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.23
• IUPAC Name: N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• SMILES: NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccncc3Cl)cc2)C(N)=O)CC1
• InChI: InChI=1S/C29H31ClN8O2/c30-25-17-33-14-13-24(25)20-5-1-18(2-6-20)15-26(27(32)39)38(29(40)22-7-3-19(16-31)4-8-22)23-11-9-21(10-12-23)28-34-36-37-35-28/h1-2,5-6,9-14,17,19,22,26H,3-4,7-8,15-16,31H2,(H2,32,39)(H,34,35,36,37)/t19?,22?,26-/m0/s1
• InChIKey: ZBWZDKVWAYFCIA-ZWNWOPDOSA-N
• XLogP: 3.78
• TPSA: 156.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122554407) is N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccncc3Cl)cc2)C(N)=O)CC1.

What is the InChIKey of N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?

The InChIKey is ZBWZDKVWAYFCIA-ZWNWOPDOSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c30-25-17-33-14-13-24(25)20-5-1-18(2-6-20)15-26(27(32)39)38(29(40)22-7-3-19(16-31)4-8-22)23-11-9-21(10-12-23)28-34-36-37-35-28/h1-2,5-6,9-14,17,19,22,26H,3-4,7-8,15-16,31H2,(H2,32,39)(H,34,35,36,37)/t19?,22?,26-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?

N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 559.07 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122554407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).