4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane

C36H55N5O7S — CID 143668642

IUPAC4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane
SMILESCC.CCCC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC(C)(C)CCCCc1cccc2c1cc(C(=O)O)n2C)C(=O)NSC1CC1
InChIInChI=1S/C34H49N5O7S.C2H6/c1-5-10-25(30(41)37-47-23-15-16-23)36-31(42)27-14-9-18-39(27)29(40)20-35-33(45)46-21-34(2,3)17-7-6-11-22-12-8-13-26-24(22)19-28(32(43)44)38(26)4;1-2/h8,12-13,19,23,25,27H,5-7,9-11,14-18,20-21H2,1-4H3,(H,35,45)(H,36,42)(H,37,41)(H,43,44);1-2H3
InChIKeyCRWFWBVJCQERGY-UHFFFAOYSA-N
MW701.93 g/mol
LogP5.57
Rot. Bonds17

About 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane

4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane (PubChem CID 143668642) has the molecular formula C36H55N5O7S and a molecular weight of 701.93 g/mol. Its IUPAC name is 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane
PubChem CID143668642
Molecular FormulaC36H55N5O7S
Molecular Weight701.93 g/mol
Exact Mass701.38
IUPAC Name4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane
SMILESCC.CCCC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC(C)(C)CCCCc1cccc2c1cc(C(=O)O)n2C)C(=O)NSC1CC1
InChIInChI=1S/C34H49N5O7S.C2H6/c1-5-10-25(30(41)37-47-23-15-16-23)36-31(42)27-14-9-18-39(27)29(40)20-35-33(45)46-21-34(2,3)17-7-6-11-22-12-8-13-26-24(22)19-28(32(43)44)38(26)4;1-2/h8,12-13,19,23,25,27H,5-7,9-11,14-18,20-21H2,1-4H3,(H,35,45)(H,36,42)(H,37,41)(H,43,44);1-2H3
InChIKeyCRWFWBVJCQERGY-UHFFFAOYSA-N
XLogP5.57
TPSA159.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.93
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane with MolForge

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Related Compounds

4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid
CID 143668703
2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 143688961
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 87827053
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 102092572
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 67562087
benzyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 54077162
propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143350762
ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate
CID 118671616
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane?
The IUPAC name of 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane (CID 143668642) is 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane.
What is the SMILES notation for 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane?
The canonical SMILES for 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane is CC.CCCC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC(C)(C)CCCCc1cccc2c1cc(C(=O)O)n2C)C(=O)NSC1CC1.
What is the InChIKey of 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane?
The InChIKey is CRWFWBVJCQERGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O7S.C2H6/c1-5-10-25(30(41)37-47-23-15-16-23)36-31(42)27-14-9-18-39(27)29(40)20-35-33(45)46-21-34(2,3)17-7-6-11-22-12-8-13-26-24(22)19-28(32(43)44)38(26)4;1-2/h8,12-13,19,23,25,27H,5-7,9-11,14-18,20-21H2,1-4H3,(H,35,45)(H,36,42)(H,37,41)(H,43,44);1-2H3.
What are the key properties of 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane?
4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane has a molecular weight of 701.93 g/mol, XLogP of 5.57, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane is sourced from PubChem (CID 143668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).