N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide

C39H46N6O5 — CID 22845574

IUPACN-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccnc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C39H46N6O5/c1-25(2)33(44-36(47)29-17-11-19-40-23-29)38(49)42-31(21-27-13-7-5-8-14-27)35(46)32(22-28-15-9-6-10-16-28)43-39(50)34(26(3)4)45-37(48)30-18-12-20-41-24-30/h5-20,23-26,31-35,46H,21-22H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/t31?,32?,33-,34-,35?/m0/s1
InChIKeyTZAZCOODBFUOLP-WEGZLFGBSA-N
MW678.83 g/mol
LogP3.50
Rot. Bonds16

About N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide (PubChem CID 22845574) has the molecular formula C39H46N6O5 and a molecular weight of 678.83 g/mol. Its IUPAC name is N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
PubChem CID22845574
Molecular FormulaC39H46N6O5
Molecular Weight678.83 g/mol
Exact Mass678.35
IUPAC NameN-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccnc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C39H46N6O5/c1-25(2)33(44-36(47)29-17-11-19-40-23-29)38(49)42-31(21-27-13-7-5-8-14-27)35(46)32(22-28-15-9-6-10-16-28)43-39(50)34(26(3)4)45-37(48)30-18-12-20-41-24-30/h5-20,23-26,31-35,46H,21-22H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/t31?,32?,33-,34-,35?/m0/s1
InChIKeyTZAZCOODBFUOLP-WEGZLFGBSA-N
XLogP3.50
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.83
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide (CID 22845574) is N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide is CC(C)[C@H](NC(=O)c1cccnc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C.
What is the InChIKey of N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The InChIKey is TZAZCOODBFUOLP-WEGZLFGBSA-N. The full InChI is InChI=1S/C39H46N6O5/c1-25(2)33(44-36(47)29-17-11-19-40-23-29)38(49)42-31(21-27-13-7-5-8-14-27)35(46)32(22-28-15-9-6-10-16-28)43-39(50)34(26(3)4)45-37(48)30-18-12-20-41-24-30/h5-20,23-26,31-35,46H,21-22H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/t31?,32?,33-,34-,35?/m0/s1.
What are the key properties of N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide has a molecular weight of 678.83 g/mol, XLogP of 3.50, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 22845574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).