5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C52H54N4O10 — CID 166611774

IUPAC5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(C(=O)c2ccccc2)o1)C(C)C
InChIInChI=1S/C52H54N4O10/c1-31(2)43(55-49(61)41-27-25-39(65-41)45(57)35-21-13-7-14-22-35)51(63)53-37(29-33-17-9-5-10-18-33)47(59)48(60)38(30-34-19-11-6-12-20-34)54-52(64)44(32(3)4)56-50(62)42-28-26-40(66-42)46(58)36-23-15-8-16-24-36/h5-28,31-32,37-38,43-44,47-48,59-60H,29-30H2,1-4H3,(H,53,63)(H,54,64)(H,55,61)(H,56,62)/t37-,38-,43-,44-,47+,48+/m0/s1
InChIKeySTYBVRPOGMRPGO-JGTNAGFMSA-N
MW895.02 g/mol
LogP5.72
Rot. Bonds21

About 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 166611774) has the molecular formula C52H54N4O10 and a molecular weight of 895.02 g/mol. Its IUPAC name is 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID166611774
Molecular FormulaC52H54N4O10
Molecular Weight895.02 g/mol
Exact Mass894.38
IUPAC Name5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(C(=O)c2ccccc2)o1)C(C)C
InChIInChI=1S/C52H54N4O10/c1-31(2)43(55-49(61)41-27-25-39(65-41)45(57)35-21-13-7-14-22-35)51(63)53-37(29-33-17-9-5-10-18-33)47(59)48(60)38(30-34-19-11-6-12-20-34)54-52(64)44(32(3)4)56-50(62)42-28-26-40(66-42)46(58)36-23-15-8-16-24-36/h5-28,31-32,37-38,43-44,47-48,59-60H,29-30H2,1-4H3,(H,53,63)(H,54,64)(H,55,61)(H,56,62)/t37-,38-,43-,44-,47+,48+/m0/s1
InChIKeySTYBVRPOGMRPGO-JGTNAGFMSA-N
XLogP5.72
TPSA217.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.02
LogP ≤ 55.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Anidulafungin
CID 166548
Furan-2-carboxamide deriv., 17
CID 44236903
Furan-2-carboxamide deriv., 19
CID 44236905
2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434124
N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 46238091
5-methyl-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 46238232
N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 10230399
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylbenzofuran-2-carboxamide
CID 44405140
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide
CID 166634593
Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N2-((4''-(pentyloxy)(1,1':4',1''-terphenyl)-4-yl)carbonyl)-L-ornithine)-
CID 15224271
N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-3~4~-(pentyloxy)[1~1~,2~1~:2~4~,3~1~-terphenyl]-1~4~-carboxamide
CID 138394205
P3-P3' Entry 11
CID 166611772

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 166611774) is 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(C(=O)c2ccccc2)o1)C(C)C.
What is the InChIKey of 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is STYBVRPOGMRPGO-JGTNAGFMSA-N. The full InChI is InChI=1S/C52H54N4O10/c1-31(2)43(55-49(61)41-27-25-39(65-41)45(57)35-21-13-7-14-22-35)51(63)53-37(29-33-17-9-5-10-18-33)47(59)48(60)38(30-34-19-11-6-12-20-34)54-52(64)44(32(3)4)56-50(62)42-28-26-40(66-42)46(58)36-23-15-8-16-24-36/h5-28,31-32,37-38,43-44,47-48,59-60H,29-30H2,1-4H3,(H,53,63)(H,54,64)(H,55,61)(H,56,62)/t37-,38-,43-,44-,47+,48+/m0/s1.
What are the key properties of 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 895.02 g/mol, XLogP of 5.72, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[(5-benzoylfuran-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 166611774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).