(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C46H59N7O5 — CID 71713493

IUPAC(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIInChI=1S/C46H59N7O5/c1-7-32(6)41(44(57)50-40(31(4)5)45(58)53-25-17-24-38(53)42(47)55)51-43(56)37(49-39(54)26-30(2)3)27-36-28-52(29-48-36)46(33-18-11-8-12-19-33,34-20-13-9-14-21-34)35-22-15-10-16-23-35/h8-16,18-23,28-32,37-38,40-41H,7,17,24-27H2,1-6H3,(H2,47,55)(H,49,54)(H,50,57)(H,51,56)/t32-,37+,38-,40-,41-/m0/s1
InChIKeyIVFTULATXFZUSU-CJZODJARSA-N
MW790.02 g/mol
LogP4.94
Rot. Bonds18

About (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 71713493) has the molecular formula C46H59N7O5 and a molecular weight of 790.02 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID71713493
Molecular FormulaC46H59N7O5
Molecular Weight790.02 g/mol
Exact Mass789.46
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIInChI=1S/C46H59N7O5/c1-7-32(6)41(44(57)50-40(31(4)5)45(58)53-25-17-24-38(53)42(47)55)51-43(56)37(49-39(54)26-30(2)3)27-36-28-52(29-48-36)46(33-18-11-8-12-19-33,34-20-13-9-14-21-34)35-22-15-10-16-23-35/h8-16,18-23,28-32,37-38,40-41H,7,17,24-27H2,1-6H3,(H2,47,55)(H,49,54)(H,50,57)(H,51,56)/t32-,37+,38-,40-,41-/m0/s1
InChIKeyIVFTULATXFZUSU-CJZODJARSA-N
XLogP4.94
TPSA168.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.02
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 71714017
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10796168
(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 146680013
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 134826361
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10191540
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 10653711
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 11542571
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[2-[(2-methylphenyl)carbamoylamino]phenoxy]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647492
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175951635
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 134826572
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 177389106

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 71713493) is (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is IVFTULATXFZUSU-CJZODJARSA-N. The full InChI is InChI=1S/C46H59N7O5/c1-7-32(6)41(44(57)50-40(31(4)5)45(58)53-25-17-24-38(53)42(47)55)51-43(56)37(49-39(54)26-30(2)3)27-36-28-52(29-48-36)46(33-18-11-8-12-19-33,34-20-13-9-14-21-34)35-22-15-10-16-23-35/h8-16,18-23,28-32,37-38,40-41H,7,17,24-27H2,1-6H3,(H2,47,55)(H,49,54)(H,50,57)(H,51,56)/t32-,37+,38-,40-,41-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 790.02 g/mol, XLogP of 4.94, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71713493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).