N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide

C39H47N9O2 — CID 144813333

IUPACN-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESCc1cc(C2=CC3(C)CNCCC3N2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C39H47N9O2/c1-24-19-30(34-21-39(2)23-41-18-17-35(39)43-34)13-16-32(24)27-7-3-25(4-8-27)20-33(44-37(49)29-9-5-26(22-40)6-10-29)38(50)42-31-14-11-28(12-15-31)36-45-47-48-46-36/h3-4,7-8,11-16,19,21,26,29,33,35,41,43H,5-6,9-10,17-18,20,22-23,40H2,1-2H3,(H,42,50)(H,44,49)(H,45,46,47,48)/t26?,29?,33-,35?,39?/m0/s1
InChIKeyCCJJLXQHFPPVMA-UXVKTKNKSA-N
MW673.87 g/mol
LogP4.59
Rot. Bonds10

About N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 144813333) has the molecular formula C39H47N9O2 and a molecular weight of 673.87 g/mol. Its IUPAC name is N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID144813333
Molecular FormulaC39H47N9O2
Molecular Weight673.87 g/mol
Exact Mass673.39
IUPAC NameN-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESCc1cc(C2=CC3(C)CNCCC3N2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C39H47N9O2/c1-24-19-30(34-21-39(2)23-41-18-17-35(39)43-34)13-16-32(24)27-7-3-25(4-8-27)20-33(44-37(49)29-9-5-26(22-40)6-10-29)38(50)42-31-14-11-28(12-15-31)36-45-47-48-46-36/h3-4,7-8,11-16,19,21,26,29,33,35,41,43H,5-6,9-10,17-18,20,22-23,40H2,1-2H3,(H,42,50)(H,44,49)(H,45,46,47,48)/t26?,29?,33-,35?,39?/m0/s1
InChIKeyCCJJLXQHFPPVMA-UXVKTKNKSA-N
XLogP4.59
TPSA162.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 144813333) is N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide is Cc1cc(C2=CC3(C)CNCCC3N2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is CCJJLXQHFPPVMA-UXVKTKNKSA-N. The full InChI is InChI=1S/C39H47N9O2/c1-24-19-30(34-21-39(2)23-41-18-17-35(39)43-34)13-16-32(24)27-7-3-25(4-8-27)20-33(44-37(49)29-9-5-26(22-40)6-10-29)38(50)42-31-14-11-28(12-15-31)36-45-47-48-46-36/h3-4,7-8,11-16,19,21,26,29,33,35,41,43H,5-6,9-10,17-18,20,22-23,40H2,1-2H3,(H,42,50)(H,44,49)(H,45,46,47,48)/t26?,29?,33-,35?,39?/m0/s1.
What are the key properties of N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?
N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 673.87 g/mol, XLogP of 4.59, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 144813333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).