N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide

C36H56N6O4 — CID 90229721

IUPACN-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
SMILESCCCCCCCCCCCCN(NC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC)C(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC
InChIInChI=1S/C36H56N6O4/c1-6-9-10-11-12-13-14-15-16-17-26-42(36(46)32(28(5)8-3)40-34(44)30-20-24-38-25-21-30)41-35(45)31(27(4)7-2)39-33(43)29-18-22-37-23-19-29/h18-25,27-28,31-32H,6-17,26H2,1-5H3,(H,39,43)(H,40,44)(H,41,45)/t27?,28?,31-,32-/m0/s1
InChIKeyYHKSLDPFKFGNEM-CSXLDRBMSA-N
MW636.88 g/mol
LogP6.25
Rot. Bonds21

About N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide (PubChem CID 90229721) has the molecular formula C36H56N6O4 and a molecular weight of 636.88 g/mol. Its IUPAC name is N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
PubChem CID90229721
Molecular FormulaC36H56N6O4
Molecular Weight636.88 g/mol
Exact Mass636.44
IUPAC NameN-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
SMILESCCCCCCCCCCCCN(NC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC)C(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC
InChIInChI=1S/C36H56N6O4/c1-6-9-10-11-12-13-14-15-16-17-26-42(36(46)32(28(5)8-3)40-34(44)30-20-24-38-25-21-30)41-35(45)31(27(4)7-2)39-33(43)29-18-22-37-23-19-29/h18-25,27-28,31-32H,6-17,26H2,1-5H3,(H,39,43)(H,40,44)(H,41,45)/t27?,28?,31-,32-/m0/s1
InChIKeyYHKSLDPFKFGNEM-CSXLDRBMSA-N
XLogP6.25
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide (CID 90229721) is N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide is CCCCCCCCCCCCN(NC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC)C(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC.
What is the InChIKey of N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide?
The InChIKey is YHKSLDPFKFGNEM-CSXLDRBMSA-N. The full InChI is InChI=1S/C36H56N6O4/c1-6-9-10-11-12-13-14-15-16-17-26-42(36(46)32(28(5)8-3)40-34(44)30-20-24-38-25-21-30)41-35(45)31(27(4)7-2)39-33(43)29-18-22-37-23-19-29/h18-25,27-28,31-32H,6-17,26H2,1-5H3,(H,39,43)(H,40,44)(H,41,45)/t27?,28?,31-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide has a molecular weight of 636.88 g/mol, XLogP of 6.25, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90229721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).