N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide

C31H51N5O5 — CID 68538579

IUPACN-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCC[C@H](NC(=O)c2ccncc2)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C31H51N5O5/c1-5-6-16-33-28(38)22(3)20-27(37)26-19-21(2)12-10-8-7-9-11-13-25(31(41)34-23(4)29(39)36-26)35-30(40)24-14-17-32-18-15-24/h14-15,17-18,21-23,25-27,37H,5-13,16,19-20H2,1-4H3,(H,33,38)(H,34,41)(H,35,40)(H,36,39)/t21-,22-,23+,25+,26+,27+/m1/s1
InChIKeyODNVXZKBFVWGLK-AJFDNNOYSA-N
MW573.78 g/mol
LogP3.24
Rot. Bonds9

About N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide

N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide (PubChem CID 68538579) has the molecular formula C31H51N5O5 and a molecular weight of 573.78 g/mol. Its IUPAC name is N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide
PubChem CID68538579
Molecular FormulaC31H51N5O5
Molecular Weight573.78 g/mol
Exact Mass573.39
IUPAC NameN-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCC[C@H](NC(=O)c2ccncc2)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C31H51N5O5/c1-5-6-16-33-28(38)22(3)20-27(37)26-19-21(2)12-10-8-7-9-11-13-25(31(41)34-23(4)29(39)36-26)35-30(40)24-14-17-32-18-15-24/h14-15,17-18,21-23,25-27,37H,5-13,16,19-20H2,1-4H3,(H,33,38)(H,34,41)(H,35,40)(H,36,39)/t21-,22-,23+,25+,26+,27+/m1/s1
InChIKeyODNVXZKBFVWGLK-AJFDNNOYSA-N
XLogP3.24
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.78
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide (CID 68538579) is N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCC[C@H](NC(=O)c2ccncc2)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide?
The InChIKey is ODNVXZKBFVWGLK-AJFDNNOYSA-N. The full InChI is InChI=1S/C31H51N5O5/c1-5-6-16-33-28(38)22(3)20-27(37)26-19-21(2)12-10-8-7-9-11-13-25(31(41)34-23(4)29(39)36-26)35-30(40)24-14-17-32-18-15-24/h14-15,17-18,21-23,25-27,37H,5-13,16,19-20H2,1-4H3,(H,33,38)(H,34,41)(H,35,40)(H,36,39)/t21-,22-,23+,25+,26+,27+/m1/s1.
What are the key properties of N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide?
N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide has a molecular weight of 573.78 g/mol, XLogP of 3.24, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-6-yl]pyridine-4-carboxamide is sourced from PubChem (CID 68538579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).