(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide

C34H52N12O13 — CID 146680853

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C34H52N12O13/c1-15(14-47)39-29(54)18(10-24(35)49)42-31(56)23-7-5-9-46(23)34(59)21(13-27(38)52)44-28(53)16(2)40-30(55)19(11-25(36)50)43-32(57)22-6-4-8-45(22)33(58)20(12-26(37)51)41-17(3)48/h14-16,18-23H,4-13H2,1-3H3,(H2,35,49)(H2,36,50)(H2,37,51)(H2,38,52)(H,39,54)(H,40,55)(H,41,48)(H,42,56)(H,43,57)(H,44,53)/t15-,16-,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyHSQHVQAFWIOGGI-MXENSADDSA-N
MW836.86 g/mol
LogP-7.36
Rot. Bonds22

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide (PubChem CID 146680853) has the molecular formula C34H52N12O13 and a molecular weight of 836.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide
PubChem CID146680853
Molecular FormulaC34H52N12O13
Molecular Weight836.86 g/mol
Exact Mass836.38
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C34H52N12O13/c1-15(14-47)39-29(54)18(10-24(35)49)42-31(56)23-7-5-9-46(23)34(59)21(13-27(38)52)44-28(53)16(2)40-30(55)19(11-25(36)50)43-32(57)22-6-4-8-45(22)33(58)20(12-26(37)51)41-17(3)48/h14-16,18-23H,4-13H2,1-3H3,(H2,35,49)(H2,36,50)(H2,37,51)(H2,38,52)(H,39,54)(H,40,55)(H,41,48)(H,42,56)(H,43,57)(H,44,53)/t15-,16-,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyHSQHVQAFWIOGGI-MXENSADDSA-N
XLogP-7.36
TPSA404.65 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.86
LogP ≤ 5-7.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide 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)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 175861709
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 71404559
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide
CID 175731801
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18233669
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S,3S)-2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 59883294
1-(4-amino-2-formamido-4-oxobutanoyl)-N-(3-methyl-1-oxobutan-2-yl)pyrrolidine-2-carboxamide
CID 171636095
(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 67830319
(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 101021357
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 11262423
4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22652358
4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23521070
(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 131885639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide (CID 146680853) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide is CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C=O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide?
The InChIKey is HSQHVQAFWIOGGI-MXENSADDSA-N. The full InChI is InChI=1S/C34H52N12O13/c1-15(14-47)39-29(54)18(10-24(35)49)42-31(56)23-7-5-9-46(23)34(59)21(13-27(38)52)44-28(53)16(2)40-30(55)19(11-25(36)50)43-32(57)22-6-4-8-45(22)33(58)20(12-26(37)51)41-17(3)48/h14-16,18-23H,4-13H2,1-3H3,(H2,35,49)(H2,36,50)(H2,37,51)(H2,38,52)(H,39,54)(H,40,55)(H,41,48)(H,42,56)(H,43,57)(H,44,53)/t15-,16-,18-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide has a molecular weight of 836.86 g/mol, XLogP of -7.36, 22 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 146680853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).