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

C32H39N11O2 — CID 122484182

IUPAC4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2cccc(-c3cnc(N4CCNCC4)nc3)c2)c2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C32H39N11O2/c33-18-21-4-6-24(7-5-21)30(44)43(27-10-8-23(9-11-27)29-38-40-41-39-29)31(45)28(34)17-22-2-1-3-25(16-22)26-19-36-32(37-20-26)42-14-12-35-13-15-42/h1-3,8-11,16,19-21,24,28,35H,4-7,12-15,17-18,33-34H2,(H,38,39,40,41)/t21?,24?,28-/m0/s1
InChIKeyBHPZZSWSTFLUAN-UMFKEYKBSA-N
MW609.74 g/mol
LogP1.93
Rot. Bonds9

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

4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122484182) has the molecular formula C32H39N11O2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID122484182
Molecular FormulaC32H39N11O2
Molecular Weight609.74 g/mol
Exact Mass609.33
IUPAC Name4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2cccc(-c3cnc(N4CCNCC4)nc3)c2)c2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C32H39N11O2/c33-18-21-4-6-24(7-5-21)30(44)43(27-10-8-23(9-11-27)29-38-40-41-39-29)31(45)28(34)17-22-2-1-3-25(16-22)26-19-36-32(37-20-26)42-14-12-35-13-15-42/h1-3,8-11,16,19-21,24,28,35H,4-7,12-15,17-18,33-34H2,(H,38,39,40,41)/t21?,24?,28-/m0/s1
InChIKeyBHPZZSWSTFLUAN-UMFKEYKBSA-N
XLogP1.93
TPSA184.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122484182) is 4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)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-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2cccc(-c3cnc(N4CCNCC4)nc3)c2)c2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is BHPZZSWSTFLUAN-UMFKEYKBSA-N. The full InChI is InChI=1S/C32H39N11O2/c33-18-21-4-6-24(7-5-21)30(44)43(27-10-8-23(9-11-27)29-38-40-41-39-29)31(45)28(34)17-22-2-1-3-25(16-22)26-19-36-32(37-20-26)42-14-12-35-13-15-42/h1-3,8-11,16,19-21,24,28,35H,4-7,12-15,17-18,33-34H2,(H,38,39,40,41)/t21?,24?,28-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 609.74 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122484182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).