(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C42H62N6O9S — CID 154944786

IUPAC(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)O)c(C)c1C
InChIInChI=1S/C42H62N6O9S/c1-26(2)23-32(45-41(53)57-42(6,7)8)20-19-31(25-30-15-11-10-12-16-30)38(50)48-22-14-18-34(48)37(49)46-33(39(51)52)17-13-21-44-40(43)47-58(54,55)36-27(3)24-35(56-9)28(4)29(36)5/h10-12,15-16,19-20,24,26,31-34H,13-14,17-18,21-23,25H2,1-9H3,(H,45,53)(H,46,49)(H,51,52)(H3,43,44,47)/b20-19+/t31-,32-,33+,34+/m1/s1
InChIKeyGHZNBOJLQHJFQJ-ZVBVVGDZSA-N
MW827.06 g/mol
LogP4.91
Rot. Bonds18

About (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 154944786) has the molecular formula C42H62N6O9S and a molecular weight of 827.06 g/mol. Its IUPAC name is (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID154944786
Molecular FormulaC42H62N6O9S
Molecular Weight827.06 g/mol
Exact Mass826.43
IUPAC Name(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)O)c(C)c1C
InChIInChI=1S/C42H62N6O9S/c1-26(2)23-32(45-41(53)57-42(6,7)8)20-19-31(25-30-15-11-10-12-16-30)38(50)48-22-14-18-34(48)37(49)46-33(39(51)52)17-13-21-44-40(43)47-58(54,55)36-27(3)24-35(56-9)28(4)29(36)5/h10-12,15-16,19-20,24,26,31-34H,13-14,17-18,21-23,25H2,1-9H3,(H,45,53)(H,46,49)(H,51,52)(H3,43,44,47)/b20-19+/t31-,32-,33+,34+/m1/s1
InChIKeyGHZNBOJLQHJFQJ-ZVBVVGDZSA-N
XLogP4.91
TPSA218.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.06
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-1-[(2R)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 124595750
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 99650647
(2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10101947
benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10260473
(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid
CID 56845473
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate
CID 11147314
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
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
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
tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10440286
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 146665631

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 154944786) is (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)O)c(C)c1C.
What is the InChIKey of (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is GHZNBOJLQHJFQJ-ZVBVVGDZSA-N. The full InChI is InChI=1S/C42H62N6O9S/c1-26(2)23-32(45-41(53)57-42(6,7)8)20-19-31(25-30-15-11-10-12-16-30)38(50)48-22-14-18-34(48)37(49)46-33(39(51)52)17-13-21-44-40(43)47-58(54,55)36-27(3)24-35(56-9)28(4)29(36)5/h10-12,15-16,19-20,24,26,31-34H,13-14,17-18,21-23,25H2,1-9H3,(H,45,53)(H,46,49)(H,51,52)(H3,43,44,47)/b20-19+/t31-,32-,33+,34+/m1/s1.
What are the key properties of (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 827.06 g/mol, XLogP of 4.91, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 154944786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).