N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide

C35H43ClN8O3 — CID 122554364

IUPACN-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide
SMILESCN(C)CCCOc1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4n[nH]c(Cl)n4)cc3)cc2)cn1
InChIInChI=1S/C35H43ClN8O3/c1-43(2)18-3-19-47-31-17-14-28(22-39-31)25-8-4-23(5-9-25)20-30(32(38)45)44(34(46)27-10-6-24(21-37)7-11-27)29-15-12-26(13-16-29)33-40-35(36)42-41-33/h4-5,8-9,12-17,22,24,27,30H,3,6-7,10-11,18-21,37H2,1-2H3,(H2,38,45)(H,40,41,42)/t24?,27?,30-/m0/s1
InChIKeyKSFGZVUMSJRZIX-LMXSBEAKSA-N
MW659.24 g/mol
LogP4.71
Rot. Bonds14

About N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide

N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122554364) has the molecular formula C35H43ClN8O3 and a molecular weight of 659.24 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID122554364
Molecular FormulaC35H43ClN8O3
Molecular Weight659.24 g/mol
Exact Mass658.31
IUPAC NameN-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide
SMILESCN(C)CCCOc1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4n[nH]c(Cl)n4)cc3)cc2)cn1
InChIInChI=1S/C35H43ClN8O3/c1-43(2)18-3-19-47-31-17-14-28(22-39-31)25-8-4-23(5-9-25)20-30(32(38)45)44(34(46)27-10-6-24(21-37)7-11-27)29-15-12-26(13-16-29)33-40-35(36)42-41-33/h4-5,8-9,12-17,22,24,27,30H,3,6-7,10-11,18-21,37H2,1-2H3,(H2,38,45)(H,40,41,42)/t24?,27?,30-/m0/s1
InChIKeyKSFGZVUMSJRZIX-LMXSBEAKSA-N
XLogP4.71
TPSA156.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.24
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide (CID 122554364) is N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide is CN(C)CCCOc1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4n[nH]c(Cl)n4)cc3)cc2)cn1.
What is the InChIKey of N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is KSFGZVUMSJRZIX-LMXSBEAKSA-N. The full InChI is InChI=1S/C35H43ClN8O3/c1-43(2)18-3-19-47-31-17-14-28(22-39-31)25-8-4-23(5-9-25)20-30(32(38)45)44(34(46)27-10-6-24(21-37)7-11-27)29-15-12-26(13-16-29)33-40-35(36)42-41-33/h4-5,8-9,12-17,22,24,27,30H,3,6-7,10-11,18-21,37H2,1-2H3,(H2,38,45)(H,40,41,42)/t24?,27?,30-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide?
N-[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 659.24 g/mol, XLogP of 4.71, 14 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-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122554364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).