benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

C51H76ClN5O12 — CID 90708826

IUPACbenzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc1ccc(Cl)cc1)N(C)C)[C@@H](O)CC(=O)O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C51H76ClN5O12/c1-13-32(6)42(54-45(60)43(55-50(65)69-51(8,9)10)33(7)67-49(64)39(56(11)12)27-34-21-23-36(52)24-22-34)40(58)28-41(59)68-44(31(4)5)46(61)53-37(26-30(2)3)47(62)57-25-17-20-38(57)48(63)66-29-35-18-15-14-16-19-35/h14-16,18-19,21-24,30-33,37-40,42-44,58H,13,17,20,25-29H2,1-12H3,(H,53,61)(H,54,60)(H,55,65)/t32-,33+,37-,38-,39-,40-,42?,43-,44-/m0/s1
InChIKeyXJMZBQKNBUDAHK-OVIJZILMSA-N
MW986.64 g/mol
LogP5.75
Rot. Bonds24

About benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 90708826) has the molecular formula C51H76ClN5O12 and a molecular weight of 986.64 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID90708826
Molecular FormulaC51H76ClN5O12
Molecular Weight986.64 g/mol
Exact Mass985.52
IUPAC Namebenzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc1ccc(Cl)cc1)N(C)C)[C@@H](O)CC(=O)O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C51H76ClN5O12/c1-13-32(6)42(54-45(60)43(55-50(65)69-51(8,9)10)33(7)67-49(64)39(56(11)12)27-34-21-23-36(52)24-22-34)40(58)28-41(59)68-44(31(4)5)46(61)53-37(26-30(2)3)47(62)57-25-17-20-38(57)48(63)66-29-35-18-15-14-16-19-35/h14-16,18-19,21-24,30-33,37-40,42-44,58H,13,17,20,25-29H2,1-12H3,(H,53,61)(H,54,60)(H,55,65)/t32-,33+,37-,38-,39-,40-,42?,43-,44-/m0/s1
InChIKeyXJMZBQKNBUDAHK-OVIJZILMSA-N
XLogP5.75
TPSA219.21 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.64
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680874
[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium
CID 59680839
[(3S,4R,5S)-3-hydroxy-5-methyl-1-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]oxy-1-oxoheptan-4-yl]azanium
CID 59680863
[(3S,4R,5S)-3-hydroxy-5-methyl-1-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]oxy-1-oxoheptan-4-yl]-oxoazanium
CID 59649253
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 142105729
(7S,8R)-8-amino-7-hydroxy-2,9-dimethyldecan-5-one;[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-3-amino-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;deuterium monohydride;(2S,3R)-3-[(2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoate;bis(4-methoxy-3-methylbutan-2-one);[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;tris(propan-2-one);tris(yttrium)
CID 157284141
[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59680904
[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (3S,4R,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 10396675
[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate
CID 147848620
(2R)-1-[(2S)-2-[[(2S,4S)-4-[[(4R,5S)-4-[[(3R)-2-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoyl]oxybutanoyl]amino]-3-hydroxy-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 59886254
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10558384
benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680916

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 90708826) is benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc1ccc(Cl)cc1)N(C)C)[C@@H](O)CC(=O)O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is XJMZBQKNBUDAHK-OVIJZILMSA-N. The full InChI is InChI=1S/C51H76ClN5O12/c1-13-32(6)42(54-45(60)43(55-50(65)69-51(8,9)10)33(7)67-49(64)39(56(11)12)27-34-21-23-36(52)24-22-34)40(58)28-41(59)68-44(31(4)5)46(61)53-37(26-30(2)3)47(62)57-25-17-20-38(57)48(63)66-29-35-18-15-14-16-19-35/h14-16,18-19,21-24,30-33,37-40,42-44,58H,13,17,20,25-29H2,1-12H3,(H,53,61)(H,54,60)(H,55,65)/t32-,33+,37-,38-,39-,40-,42?,43-,44-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 986.64 g/mol, XLogP of 5.75, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90708826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).