1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C31H41N5O6S2 — CID 11104206

IUPAC1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Sc2nc3ccccc3s2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C31H41N5O6S2/c1-17(2)24(34-27(39)25(32-18(3)37)19-9-5-4-6-10-19)28(40)36-16-20(43-30-33-21-11-7-8-12-23(21)44-30)15-22(36)26(38)35-31(13-14-31)29(41)42/h7-8,11-12,17,19-20,22,24-25H,4-6,9-10,13-16H2,1-3H3,(H,32,37)(H,34,39)(H,35,38)(H,41,42)/t20-,22+,24+,25+/m1/s1
InChIKeyYNCAACPWXUKMCQ-VQPAQMSKSA-N
MW643.83 g/mol
LogP3.32
Rot. Bonds11

About 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 11104206) has the molecular formula C31H41N5O6S2 and a molecular weight of 643.83 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID11104206
Molecular FormulaC31H41N5O6S2
Molecular Weight643.83 g/mol
Exact Mass643.25
IUPAC Name1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Sc2nc3ccccc3s2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C31H41N5O6S2/c1-17(2)24(34-27(39)25(32-18(3)37)19-9-5-4-6-10-19)28(40)36-16-20(43-30-33-21-11-7-8-12-23(21)44-30)15-22(36)26(38)35-31(13-14-31)29(41)42/h7-8,11-12,17,19-20,22,24-25H,4-6,9-10,13-16H2,1-3H3,(H,32,37)(H,34,39)(H,35,38)(H,41,42)/t20-,22+,24+,25+/m1/s1
InChIKeyYNCAACPWXUKMCQ-VQPAQMSKSA-N
XLogP3.32
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 11113769
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 10974533
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 10394501
trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid
CID 11319902
cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 3008398
cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11262000
trans-(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(8-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 5273381
trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 44591274
(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500652
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(1S)-2-[[(2S)-1-[(2S,4R)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-5-oxopentanoic acid
CID 504694
(2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 67259129
N-[1-[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]piperidin-4-yl]acetamide
CID 97248741

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 11104206) is 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Sc2nc3ccccc3s2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1.
What is the InChIKey of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is YNCAACPWXUKMCQ-VQPAQMSKSA-N. The full InChI is InChI=1S/C31H41N5O6S2/c1-17(2)24(34-27(39)25(32-18(3)37)19-9-5-4-6-10-19)28(40)36-16-20(43-30-33-21-11-7-8-12-23(21)44-30)15-22(36)26(38)35-31(13-14-31)29(41)42/h7-8,11-12,17,19-20,22,24-25H,4-6,9-10,13-16H2,1-3H3,(H,32,37)(H,34,39)(H,35,38)(H,41,42)/t20-,22+,24+,25+/m1/s1.
What are the key properties of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 643.83 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11104206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).