2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide

C31H44N6O8 — CID 155273529

IUPAC2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1ccccc1OCCC(=O)NC1C(N=[N+]=[N-])OC(CO)C(O)C1O)C(C(=O)NCCCC)C1CCCCC1
InChIInChI=1S/C31H44N6O8/c1-3-5-16-33-29(42)26(20-11-7-6-8-12-20)37(17-4-2)31(43)21-13-9-10-14-22(21)44-18-15-24(39)34-25-28(41)27(40)23(19-38)45-30(25)35-36-32/h2,9-10,13-14,20,23,25-28,30,38,40-41H,3,5-8,11-12,15-19H2,1H3,(H,33,42)(H,34,39)
InChIKeyQPFBNLPKYSRRGH-UHFFFAOYSA-N
MW628.73 g/mol
LogP1.63
Rot. Bonds15

About 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide

2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide (PubChem CID 155273529) has the molecular formula C31H44N6O8 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide
PubChem CID155273529
Molecular FormulaC31H44N6O8
Molecular Weight628.73 g/mol
Exact Mass628.32
IUPAC Name2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1ccccc1OCCC(=O)NC1C(N=[N+]=[N-])OC(CO)C(O)C1O)C(C(=O)NCCCC)C1CCCCC1
InChIInChI=1S/C31H44N6O8/c1-3-5-16-33-29(42)26(20-11-7-6-8-12-20)37(17-4-2)31(43)21-13-9-10-14-22(21)44-18-15-24(39)34-25-28(41)27(40)23(19-38)45-30(25)35-36-32/h2,9-10,13-14,20,23,25-28,30,38,40-41H,3,5-8,11-12,15-19H2,1H3,(H,33,42)(H,34,39)
InChIKeyQPFBNLPKYSRRGH-UHFFFAOYSA-N
XLogP1.63
TPSA206.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-2-methyl-N-prop-2-ynylbenzamide;ethane
CID 145207801
N-[1-cyclohexyl-2-(cyclohexylmethylamino)-2-oxoethyl]-2-hydroxy-N-prop-2-ynylbenzamide
CID 155088191
N-[4-(cyclohexylamino)-4-oxobutyl]-2-ethoxybenzamide
CID 51237421
N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-2-methoxy-N-prop-2-ynylbenzamide;N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-4-methyl-N-prop-2-ynylbenzamide;N-[2-(butylamino)-1-cyclopentyl-2-oxoethyl]-2-iodo-N-prop-2-ynylbenzamide;bis(cyclohexanecarbaldehyde);cyclopentanecarbaldehyde;2-iodobenzoic acid;tris(1-isocyanobutane);2-methoxybenzoic acid;4-methylbenzoic acid;tris(prop-2-yn-1-amine)
CID 158480946
N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N,2-diphenylbenzamide
CID 140923009
N-[2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide
CID 155088094
N-cyclopentyl-4-(2-ethoxyphenoxy)butanamide
CID 78781833
3-(2-aminophenoxy)-N-cyclohexylpropanamide
CID 54915855
2-ethoxy-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
CID 119426258
cis-(1S,3R)-3-[4-[(2-ethoxybenzoyl)amino]butanoylamino]cyclopentane-1-carboxylic acid
CID 120675480
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
CID 103257504

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide?
The IUPAC name of 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide (CID 155273529) is 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide is C#CCN(C(=O)c1ccccc1OCCC(=O)NC1C(N=[N+]=[N-])OC(CO)C(O)C1O)C(C(=O)NCCCC)C1CCCCC1.
What is the InChIKey of 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide?
The InChIKey is QPFBNLPKYSRRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O8/c1-3-5-16-33-29(42)26(20-11-7-6-8-12-20)37(17-4-2)31(43)21-13-9-10-14-22(21)44-18-15-24(39)34-25-28(41)27(40)23(19-38)45-30(25)35-36-32/h2,9-10,13-14,20,23,25-28,30,38,40-41H,3,5-8,11-12,15-19H2,1H3,(H,33,42)(H,34,39).
What are the key properties of 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide?
2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide has a molecular weight of 628.73 g/mol, XLogP of 1.63, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropoxy]-N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 155273529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).