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

C32H35N9O2 — CID 122484042

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

4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122484042) has the molecular formula C32H35N9O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 122484042
• Molecular Formula: C32H35N9O2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.29
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc2[nH]ncc2c1-c1cccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)c1
• InChI: InChI=1S/C32H35N9O2/c1-19-5-14-27-26(18-35-36-27)29(19)24-4-2-3-21(15-24)16-28(30(34)42)41(32(43)23-8-6-20(17-33)7-9-23)25-12-10-22(11-13-25)31-37-39-40-38-31/h2-5,10-15,18,20,23,28H,6-9,16-17,33H2,1H3,(H2,34,42)(H,35,36)(H,37,38,39,40)/t20?,23?,28-/m0/s1
• InChIKey: PCROAAYYJVYWNN-VKDLEMAVSA-N
• XLogP: 3.91
• TPSA: 172.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122484042) is 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is Cc1ccc2[nH]ncc2c1-c1cccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)c1.

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

The InChIKey is PCROAAYYJVYWNN-VKDLEMAVSA-N. The full InChI is InChI=1S/C32H35N9O2/c1-19-5-14-27-26(18-35-36-27)29(19)24-4-2-3-21(15-24)16-28(30(34)42)41(32(43)23-8-6-20(17-33)7-9-23)25-12-10-22(11-13-25)31-37-39-40-38-31/h2-5,10-15,18,20,23,28H,6-9,16-17,33H2,1H3,(H2,34,42)(H,35,36)(H,37,38,39,40)/t20?,23?,28-/m0/s1.

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

4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122484042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).