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

C45H62N4O12 — CID 11423033

IUPACbenzhydryl (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
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)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/C45H62N4O12/c1-8-18-31(49-43(58)61-45(5,6)7)40(55)48-34(27-59-44(2,3)4)41(56)47-33(26-50)36(52)37(53)38(54)42(57)46-32(28-19-12-9-13-20-28)25-35(51)60-39(29-21-14-10-15-22-29)30-23-16-11-17-24-30/h9-17,19-24,31-34,36-39,50,52-54H,8,18,25-27H2,1-7H3,(H,46,57)(H,47,56)(H,48,55)(H,49,58)/t31-,32-,33-,34-,36+,37+,38-/m0/s1
InChIKeyVKPVZPMSFXRJKA-ZCZVEWFOSA-N
MW851.01 g/mol
LogP3.12
Rot. Bonds21

About 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

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 (PubChem CID 11423033) has the molecular formula C45H62N4O12 and a molecular weight of 851.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzhydryl (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
PubChem CID11423033
Molecular FormulaC45H62N4O12
Molecular Weight851.01 g/mol
Exact Mass850.44
IUPAC Namebenzhydryl (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
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)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/C45H62N4O12/c1-8-18-31(49-43(58)61-45(5,6)7)40(55)48-34(27-59-44(2,3)4)41(56)47-33(26-50)36(52)37(53)38(54)42(57)46-32(28-19-12-9-13-20-28)25-35(51)60-39(29-21-14-10-15-22-29)30-23-16-11-17-24-30/h9-17,19-24,31-34,36-39,50,52-54H,8,18,25-27H2,1-7H3,(H,46,57)(H,47,56)(H,48,55)(H,49,58)/t31-,32-,33-,34-,36+,37+,38-/m0/s1
InChIKeyVKPVZPMSFXRJKA-ZCZVEWFOSA-N
XLogP3.12
TPSA242.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.01
LogP ≤ 53.12
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)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoate with MolForge

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Related Compounds

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
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10951950
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
3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 22955437
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
CID 174175753
3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid
CID 18466053
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350
methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 155330927
(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
3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466027
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466016

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)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)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)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoate?
The InChIKey is VKPVZPMSFXRJKA-ZCZVEWFOSA-N. The full InChI is InChI=1S/C45H62N4O12/c1-8-18-31(49-43(58)61-45(5,6)7)40(55)48-34(27-59-44(2,3)4)41(56)47-33(26-50)36(52)37(53)38(54)42(57)46-32(28-19-12-9-13-20-28)25-35(51)60-39(29-21-14-10-15-22-29)30-23-16-11-17-24-30/h9-17,19-24,31-34,36-39,50,52-54H,8,18,25-27H2,1-7H3,(H,46,57)(H,47,56)(H,48,55)(H,49,58)/t31-,32-,33-,34-,36+,37+,38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 851.01 g/mol, XLogP of 3.12, 21 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)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 11423033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).