1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C38H53N5O4 — CID 90655843

IUPAC1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cncc(OC)c2)cc(N2CCCCC2)c1
InChIInChI=1S/C38H53N5O4/c1-6-16-43(17-7-2)37(46)30-21-29(22-32(23-30)42-18-12-9-13-19-42)36(45)41-34(20-28-14-10-8-11-15-28)35(44)27-40-38(3,4)31-24-33(47-5)26-39-25-31/h8,10-11,14-15,21-26,34-35,40,44H,6-7,9,12-13,16-20,27H2,1-5H3,(H,41,45)/t34-,35+/m0/s1
InChIKeyIFEVIPCVAOYWRW-OIDHKYIRSA-N
MW643.87 g/mol
LogP5.57
Rot. Bonds16

About 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 90655843) has the molecular formula C38H53N5O4 and a molecular weight of 643.87 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID90655843
Molecular FormulaC38H53N5O4
Molecular Weight643.87 g/mol
Exact Mass643.41
IUPAC Name1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cncc(OC)c2)cc(N2CCCCC2)c1
InChIInChI=1S/C38H53N5O4/c1-6-16-43(17-7-2)37(46)30-21-29(22-32(23-30)42-18-12-9-13-19-42)36(45)41-34(20-28-14-10-8-11-15-28)35(44)27-40-38(3,4)31-24-33(47-5)26-39-25-31/h8,10-11,14-15,21-26,34-35,40,44H,6-7,9,12-13,16-20,27H2,1-5H3,(H,41,45)/t34-,35+/m0/s1
InChIKeyIFEVIPCVAOYWRW-OIDHKYIRSA-N
XLogP5.57
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

5-({3-[4-(Morpholin-4-yl)benzamido]phenyl}methoxy)pyridine-3-carboxamide
CID 121231415
Hydroxyethylamine-based inhibitor 16d
CID 6539270
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CID 60156180
(S)-4-Carbamoyl-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10574795
N-(3-hydroxy-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427831
5-[[3-[(4-Piperidin-1-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124155864
5-[[3-[(4-Phenylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124155887
5-[[3-[(4-Cyclohexylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124155894
5-[[3-[(4-Acetylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124156332
5-[[3-[(4-Propan-2-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124156333
5-[[3-[(4-Tert-butylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124156406
5-[[3-[(4-Pyridin-3-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124156464

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 90655843) is 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cncc(OC)c2)cc(N2CCCCC2)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is IFEVIPCVAOYWRW-OIDHKYIRSA-N. The full InChI is InChI=1S/C38H53N5O4/c1-6-16-43(17-7-2)37(46)30-21-29(22-32(23-30)42-18-12-9-13-19-42)36(45)41-34(20-28-14-10-8-11-15-28)35(44)27-40-38(3,4)31-24-33(47-5)26-39-25-31/h8,10-11,14-15,21-26,34-35,40,44H,6-7,9,12-13,16-20,27H2,1-5H3,(H,41,45)/t34-,35+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 643.87 g/mol, XLogP of 5.57, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 90655843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).