benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate

C43H58N4O11S — CID 11735510

IUPACbenzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@@H](CC(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C43H58N4O11S/c1-6-16-30(47-42(56)58-43(2,3)4)39(53)44-31(23-24-59-5)40(54)46-33(26-48)35(50)36(51)37(52)41(55)45-32(27-17-10-7-11-18-27)25-34(49)57-38(28-19-12-8-13-20-28)29-21-14-9-15-22-29/h7-15,17-22,30-33,35-38,48,50-52H,6,16,23-26H2,1-5H3,(H,44,53)(H,45,55)(H,46,54)(H,47,56)/t30-,31-,32-,33-,35+,36+,37-/m0/s1
InChIKeyOPDCHPYHVCTBLQ-XVBMZGJSSA-N
MW839.02 g/mol
LogP3.06
Rot. Bonds22

About benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate

benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate (PubChem CID 11735510) has the molecular formula C43H58N4O11S and a molecular weight of 839.02 g/mol. Its IUPAC name is benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate
PubChem CID11735510
Molecular FormulaC43H58N4O11S
Molecular Weight839.02 g/mol
Exact Mass838.38
IUPAC Namebenzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@@H](CC(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C43H58N4O11S/c1-6-16-30(47-42(56)58-43(2,3)4)39(53)44-31(23-24-59-5)40(54)46-33(26-48)35(50)36(51)37(52)41(55)45-32(27-17-10-7-11-18-27)25-34(49)57-38(28-19-12-8-13-20-28)29-21-14-9-15-22-29/h7-15,17-22,30-33,35-38,48,50-52H,6,16,23-26H2,1-5H3,(H,44,53)(H,45,55)(H,46,54)(H,47,56)/t30-,31-,32-,33-,35+,36+,37-/m0/s1
InChIKeyOPDCHPYHVCTBLQ-XVBMZGJSSA-N
XLogP3.06
TPSA232.85 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.02
LogP ≤ 53.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate 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

benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoate
CID 11423033
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11114485
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate
CID 44582163
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
CID 174175753
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030189
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029619
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794

Frequently Asked Questions

What is the IUPAC name of benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate?
The IUPAC name of benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate (CID 11735510) is benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate.
What is the SMILES notation for benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate?
The canonical SMILES for benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate is CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@@H](CC(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate?
The InChIKey is OPDCHPYHVCTBLQ-XVBMZGJSSA-N. The full InChI is InChI=1S/C43H58N4O11S/c1-6-16-30(47-42(56)58-43(2,3)4)39(53)44-31(23-24-59-5)40(54)46-33(26-48)35(50)36(51)37(52)41(55)45-32(27-17-10-7-11-18-27)25-34(49)57-38(28-19-12-8-13-20-28)29-21-14-9-15-22-29/h7-15,17-22,30-33,35-38,48,50-52H,6,16,23-26H2,1-5H3,(H,44,53)(H,45,55)(H,46,54)(H,47,56)/t30-,31-,32-,33-,35+,36+,37-/m0/s1.
What are the key properties of benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate?
benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate has a molecular weight of 839.02 g/mol, XLogP of 3.06, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 11735510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).