N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide

C40H48N6O6 — CID 3011029

IUPACN-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-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(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C40H48N6O6/c1-25(2)33(45-37(49)29-17-11-19-41-23-29)39(51)43-31(21-27-13-7-5-8-14-27)35(47)36(48)32(22-28-15-9-6-10-16-28)44-40(52)34(26(3)4)46-38(50)30-18-12-20-42-24-30/h5-20,23-26,31-36,47-48H,21-22H2,1-4H3,(H,43,51)(H,44,52)(H,45,49)(H,46,50)/t31?,32?,33-,34-,35?,36?/m0/s1
InChIKeyGJXMQMGWTFLTRH-WTURYBQISA-N
MW708.86 g/mol
LogP2.86
Rot. Bonds17

About N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide (PubChem CID 3011029) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
PubChem CID3011029
Molecular FormulaC40H48N6O6
Molecular Weight708.86 g/mol
Exact Mass708.36
IUPAC NameN-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-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(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C40H48N6O6/c1-25(2)33(45-37(49)29-17-11-19-41-23-29)39(51)43-31(21-27-13-7-5-8-14-27)35(47)36(48)32(22-28-15-9-6-10-16-28)44-40(52)34(26(3)4)46-38(50)30-18-12-20-42-24-30/h5-20,23-26,31-36,47-48H,21-22H2,1-4H3,(H,43,51)(H,44,52)(H,45,49)(H,46,50)/t31?,32?,33-,34-,35?,36?/m0/s1
InChIKeyGJXMQMGWTFLTRH-WTURYBQISA-N
XLogP2.86
TPSA182.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide (CID 3011029) is N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-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(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C.
What is the InChIKey of N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The InChIKey is GJXMQMGWTFLTRH-WTURYBQISA-N. The full InChI is InChI=1S/C40H48N6O6/c1-25(2)33(45-37(49)29-17-11-19-41-23-29)39(51)43-31(21-27-13-7-5-8-14-27)35(47)36(48)32(22-28-15-9-6-10-16-28)44-40(52)34(26(3)4)46-38(50)30-18-12-20-42-24-30/h5-20,23-26,31-36,47-48H,21-22H2,1-4H3,(H,43,51)(H,44,52)(H,45,49)(H,46,50)/t31?,32?,33-,34-,35?,36?/m0/s1.
What are the key properties of N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide has a molecular weight of 708.86 g/mol, XLogP of 2.86, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 3011029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).