N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

C35H38N8O3 — CID 122555137

IUPACN-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCc1cc2oc(C3CC3)nc2cc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C35H38N8O3/c1-20-16-31-29(38-34(46-31)25-10-11-25)18-28(20)23-6-2-21(3-7-23)17-30(32(37)44)43(35(45)26-8-4-22(19-36)5-9-26)27-14-12-24(13-15-27)33-39-41-42-40-33/h2-3,6-7,12-16,18,22,25-26,30H,4-5,8-11,17,19,36H2,1H3,(H2,37,44)(H,39,40,41,42)/t22?,26?,30-/m0/s1
InChIKeyIJIVEEDJXUODGY-MYFUUYPZSA-N
MW618.74 g/mol
LogP5.06
Rot. Bonds10

About N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122555137) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID122555137
Molecular FormulaC35H38N8O3
Molecular Weight618.74 g/mol
Exact Mass618.31
IUPAC NameN-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCc1cc2oc(C3CC3)nc2cc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C35H38N8O3/c1-20-16-31-29(38-34(46-31)25-10-11-25)18-28(20)23-6-2-21(3-7-23)17-30(32(37)44)43(35(45)26-8-4-22(19-36)5-9-26)27-14-12-24(13-15-27)33-39-41-42-40-33/h2-3,6-7,12-16,18,22,25-26,30H,4-5,8-11,17,19,36H2,1H3,(H2,37,44)(H,39,40,41,42)/t22?,26?,30-/m0/s1
InChIKeyIJIVEEDJXUODGY-MYFUUYPZSA-N
XLogP5.06
TPSA169.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122555137) is N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is Cc1cc2oc(C3CC3)nc2cc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is IJIVEEDJXUODGY-MYFUUYPZSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-20-16-31-29(38-34(46-31)25-10-11-25)18-28(20)23-6-2-21(3-7-23)17-30(32(37)44)43(35(45)26-8-4-22(19-36)5-9-26)27-14-12-24(13-15-27)33-39-41-42-40-33/h2-3,6-7,12-16,18,22,25-26,30H,4-5,8-11,17,19,36H2,1H3,(H2,37,44)(H,39,40,41,42)/t22?,26?,30-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 618.74 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122555137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).