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

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

N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122554361) has the molecular formula C35H43ClN8O3 and a molecular weight of 659.24 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID	122554361
Molecular Formula	C35H43ClN8O3
Molecular Weight	659.24 g/mol
Exact Mass	658.31
IUPAC Name	N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide
SMILES	CN(C)CCCOc1ccc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4n[nH]c(Cl)n4)cc3)cc2)cn1
InChI	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(38)34(46)44(33(45)27-10-6-24(21-37)7-11-27)29-15-12-26(13-16-29)32-40-35(36)42-41-32/h4-5,8-9,12-17,22,24,27,30H,3,6-7,10-11,18-21,37-38H2,1-2H3,(H,40,41,42)/t24?,27?,30-/m0/s1
InChIKey	XJWSHKJSIGZGCJ-LMXSBEAKSA-N
XLogP	4.71
TPSA	156.35 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.24
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide (CID 122554361) is N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-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)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-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](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4n[nH]c(Cl)n4)cc3)cc2)cn1.

What is the InChIKey of N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide?

The InChIKey is XJWSHKJSIGZGCJ-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(38)34(46)44(33(45)27-10-6-24(21-37)7-11-27)29-15-12-26(13-16-29)32-40-35(36)42-41-32/h4-5,8-9,12-17,22,24,27,30H,3,6-7,10-11,18-21,37-38H2,1-2H3,(H,40,41,42)/t24?,27?,30-/m0/s1.

What are the key properties of N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide?

N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-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, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]propanoyl]-4-(aminomethyl)-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122554361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).