methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate

C47H78N6O10 — CID 167036619

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)NC(O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
InChIInChI=1S/C47H78N6O10/c1-30(2)26-34(49-44(59)63-45(5,6)7)23-22-33(27-32-18-14-13-15-19-32)41(56)52-25-17-21-37(52)39(54)51-38(31(3)4)40(55)50-36(42(57)61-12)20-16-24-48-43(58)62-35-28-46(8,9)53(60)47(10,11)29-35/h13-15,18-19,22-23,30-31,33-38,40,50,55,60H,16-17,20-21,24-29H2,1-12H3,(H,48,58)(H,49,59)(H,51,54)/b23-22+/t33-,34-,36+,37+,38+,40?/m1/s1
InChIKeyZDFCDGFEUVIZGA-XEVPBBEQSA-N
MW887.17 g/mol
LogP5.84
Rot. Bonds20

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate (PubChem CID 167036619) has the molecular formula C47H78N6O10 and a molecular weight of 887.17 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate
PubChem CID167036619
Molecular FormulaC47H78N6O10
Molecular Weight887.17 g/mol
Exact Mass886.58
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)NC(O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
InChIInChI=1S/C47H78N6O10/c1-30(2)26-34(49-44(59)63-45(5,6)7)23-22-33(27-32-18-14-13-15-19-32)41(56)52-25-17-21-37(52)39(54)51-38(31(3)4)40(55)50-36(42(57)61-12)20-16-24-48-43(58)62-35-28-46(8,9)53(60)47(10,11)29-35/h13-15,18-19,22-23,30-31,33-38,40,50,55,60H,16-17,20-21,24-29H2,1-12H3,(H,48,58)(H,49,59)(H,51,54)/b23-22+/t33-,34-,36+,37+,38+,40?/m1/s1
InChIKeyZDFCDGFEUVIZGA-XEVPBBEQSA-N
XLogP5.84
TPSA208.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500887.17
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate
CID 154951420
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 157177055
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 155662135
propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate
CID 159728258
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 159635703
(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 172760929
methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 154944740
tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 154944773
methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate
CID 175032134
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 155661097
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 146623899
methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 155662152

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate (CID 167036619) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate is COC(=O)[C@H](CCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)NC(O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate?
The InChIKey is ZDFCDGFEUVIZGA-XEVPBBEQSA-N. The full InChI is InChI=1S/C47H78N6O10/c1-30(2)26-34(49-44(59)63-45(5,6)7)23-22-33(27-32-18-14-13-15-19-32)41(56)52-25-17-21-37(52)39(54)51-38(31(3)4)40(55)50-36(42(57)61-12)20-16-24-48-43(58)62-35-28-46(8,9)53(60)47(10,11)29-35/h13-15,18-19,22-23,30-31,33-38,40,50,55,60H,16-17,20-21,24-29H2,1-12H3,(H,48,58)(H,49,59)(H,51,54)/b23-22+/t33-,34-,36+,37+,38+,40?/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate has a molecular weight of 887.17 g/mol, XLogP of 5.84, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-3-methylbutyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 167036619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).