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

C30H34N8O4S — CID 122554284

IUPAC4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1cncc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c1
InChIInChI=1S/C30H34N8O4S/c1-43(41,42)26-15-24(17-33-18-26)21-6-2-19(3-7-21)14-27(32)30(40)38(29(39)23-8-4-20(16-31)5-9-23)25-12-10-22(11-13-25)28-34-36-37-35-28/h2-3,6-7,10-13,15,17-18,20,23,27H,4-5,8-9,14,16,31-32H2,1H3,(H,34,35,36,37)/t20?,23?,27-/m0/s1
InChIKeyYRARWNKFJODDRY-ONHYFPECSA-N
MW602.72 g/mol
LogP2.53
Rot. Bonds9

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

4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122554284) has the molecular formula C30H34N8O4S and a molecular weight of 602.72 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID122554284
Molecular FormulaC30H34N8O4S
Molecular Weight602.72 g/mol
Exact Mass602.24
IUPAC Name4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1cncc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c1
InChIInChI=1S/C30H34N8O4S/c1-43(41,42)26-15-24(17-33-18-26)21-6-2-19(3-7-21)14-27(32)30(40)38(29(39)23-8-4-20(16-31)5-9-23)25-12-10-22(11-13-25)28-34-36-37-35-28/h2-3,6-7,10-13,15,17-18,20,23,27H,4-5,8-9,14,16,31-32H2,1H3,(H,34,35,36,37)/t20?,23?,27-/m0/s1
InChIKeyYRARWNKFJODDRY-ONHYFPECSA-N
XLogP2.53
TPSA190.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122554284) is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is CS(=O)(=O)c1cncc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is YRARWNKFJODDRY-ONHYFPECSA-N. The full InChI is InChI=1S/C30H34N8O4S/c1-43(41,42)26-15-24(17-33-18-26)21-6-2-19(3-7-21)14-27(32)30(40)38(29(39)23-8-4-20(16-31)5-9-23)25-12-10-22(11-13-25)28-34-36-37-35-28/h2-3,6-7,10-13,15,17-18,20,23,27H,4-5,8-9,14,16,31-32H2,1H3,(H,34,35,36,37)/t20?,23?,27-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 602.72 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122554284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).