(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide

C38H62N8O8 — CID 10190688

IUPAC(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC
InChIInChI=1S/C38H62N8O8/c1-9-15-27(42-37(53)32(24(7)47)45-36(52)30(22(5)10-2)41-25(8)48)33(49)44-31(23(6)11-3)35(51)43-28(20-26-16-13-18-39-21-26)38(54)46-19-14-17-29(46)34(50)40-12-4/h13,16,18,21-24,27-32,47H,9-12,14-15,17,19-20H2,1-8H3,(H,40,50)(H,41,48)(H,42,53)(H,43,51)(H,44,49)(H,45,52)/t22-,23-,24+,27-,28-,29-,30+,31-,32-/m0/s1
InChIKeyVOIUILTUEAEGSP-IJHHBHCYSA-N
MW758.96 g/mol
LogP0.47
Rot. Bonds21

About (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10190688) has the molecular formula C38H62N8O8 and a molecular weight of 758.96 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide
PubChem CID10190688
Molecular FormulaC38H62N8O8
Molecular Weight758.96 g/mol
Exact Mass758.47
IUPAC Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC
InChIInChI=1S/C38H62N8O8/c1-9-15-27(42-37(53)32(24(7)47)45-36(52)30(22(5)10-2)41-25(8)48)33(49)44-31(23(6)11-3)35(51)43-28(20-26-16-13-18-39-21-26)38(54)46-19-14-17-29(46)34(50)40-12-4/h13,16,18,21-24,27-32,47H,9-12,14-15,17,19-20H2,1-8H3,(H,40,50)(H,41,48)(H,42,53)(H,43,51)(H,44,49)(H,45,52)/t22-,23-,24+,27-,28-,29-,30+,31-,32-/m0/s1
InChIKeyVOIUILTUEAEGSP-IJHHBHCYSA-N
XLogP0.47
TPSA228.03 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 50.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 24809583
(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 24809585
(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10196529
2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 21155753
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10123373
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 24999127
(2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 10213171
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10212474
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10147573
2-[[2-[[1-[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 23297003
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 172677508
(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171352412

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10190688) is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is VOIUILTUEAEGSP-IJHHBHCYSA-N. The full InChI is InChI=1S/C38H62N8O8/c1-9-15-27(42-37(53)32(24(7)47)45-36(52)30(22(5)10-2)41-25(8)48)33(49)44-31(23(6)11-3)35(51)43-28(20-26-16-13-18-39-21-26)38(54)46-19-14-17-29(46)34(50)40-12-4/h13,16,18,21-24,27-32,47H,9-12,14-15,17,19-20H2,1-8H3,(H,40,50)(H,41,48)(H,42,53)(H,43,51)(H,44,49)(H,45,52)/t22-,23-,24+,27-,28-,29-,30+,31-,32-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 758.96 g/mol, XLogP of 0.47, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10190688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).