N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

C32H35N7O — CID 11635156

IUPACN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)c2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)CC1
InChIInChI=1S/C32H35N7O/c33-18-20-9-11-23(12-10-20)32(40)37-28(16-21-5-4-8-24(15-21)22-6-2-1-3-7-22)31-35-19-29(36-31)25-13-14-26-27(17-25)38-39-30(26)34/h1-8,13-15,17,19-20,23,28H,9-12,16,18,33H2,(H,35,36)(H,37,40)(H3,34,38,39)/t20?,23?,28-/m0/s1
InChIKeyVVMVKSKSVOIEKI-VKDLEMAVSA-N
MW533.68 g/mol
LogP5.37
Rot. Bonds8

About N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 11635156) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID11635156
Molecular FormulaC32H35N7O
Molecular Weight533.68 g/mol
Exact Mass533.29
IUPAC NameN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)c2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)CC1
InChIInChI=1S/C32H35N7O/c33-18-20-9-11-23(12-10-20)32(40)37-28(16-21-5-4-8-24(15-21)22-6-2-1-3-7-22)31-35-19-29(36-31)25-13-14-26-27(17-25)38-39-30(26)34/h1-8,13-15,17,19-20,23,28H,9-12,16,18,33H2,(H,35,36)(H,37,40)(H3,34,38,39)/t20?,23?,28-/m0/s1
InChIKeyVVMVKSKSVOIEKI-VKDLEMAVSA-N
XLogP5.37
TPSA138.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 11635156) is N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)c2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)CC1.
What is the InChIKey of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is VVMVKSKSVOIEKI-VKDLEMAVSA-N. The full InChI is InChI=1S/C32H35N7O/c33-18-20-9-11-23(12-10-20)32(40)37-28(16-21-5-4-8-24(15-21)22-6-2-1-3-7-22)31-35-19-29(36-31)25-13-14-26-27(17-25)38-39-30(26)34/h1-8,13-15,17,19-20,23,28H,9-12,16,18,33H2,(H,35,36)(H,37,40)(H3,34,38,39)/t20?,23?,28-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 11635156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).