(2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide

C22H42N8O8S2 — CID 88590871

IUPAC(2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide
SMILESCN(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](CO)NC(=O)CN(C)C)C(=O)CN)C(=O)CN
InChIInChI=1S/C22H42N8O8S2/c1-29(2)7-19(35)25-13(9-31)21(37)27-15(17(33)5-23)11-39-40-12-16(18(34)6-24)28-22(38)14(10-32)26-20(36)8-30(3)4/h13-16,31-32H,5-12,23-24H2,1-4H3,(H,25,35)(H,26,36)(H,27,37)(H,28,38)/t13-,14+,15-,16+
InChIKeyOCRZJPQWNXLLIJ-GEEKYZPCSA-N
MW610.76 g/mol
LogP-5.53
Rot. Bonds21

About (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide

(2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide (PubChem CID 88590871) has the molecular formula C22H42N8O8S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide
PubChem CID88590871
Molecular FormulaC22H42N8O8S2
Molecular Weight610.76 g/mol
Exact Mass610.26
IUPAC Name(2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide
SMILESCN(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](CO)NC(=O)CN(C)C)C(=O)CN)C(=O)CN
InChIInChI=1S/C22H42N8O8S2/c1-29(2)7-19(35)25-13(9-31)21(37)27-15(17(33)5-23)11-39-40-12-16(18(34)6-24)28-22(38)14(10-32)26-20(36)8-30(3)4/h13-16,31-32H,5-12,23-24H2,1-4H3,(H,25,35)(H,26,36)(H,27,37)(H,28,38)/t13-,14+,15-,16+
InChIKeyOCRZJPQWNXLLIJ-GEEKYZPCSA-N
XLogP-5.53
TPSA249.52 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 5-5.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145434364
2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18221139
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18490876
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18490879
methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18489764
N-(aminomethyl)-2-(dimethylamino)acetamide
CID 170647333
2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid
CID 171550281
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 44512372
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18490892
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18486191
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18486645

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide?
The IUPAC name of (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide (CID 88590871) is (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide is CN(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](CO)NC(=O)CN(C)C)C(=O)CN)C(=O)CN.
What is the InChIKey of (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide?
The InChIKey is OCRZJPQWNXLLIJ-GEEKYZPCSA-N. The full InChI is InChI=1S/C22H42N8O8S2/c1-29(2)7-19(35)25-13(9-31)21(37)27-15(17(33)5-23)11-39-40-12-16(18(34)6-24)28-22(38)14(10-32)26-20(36)8-30(3)4/h13-16,31-32H,5-12,23-24H2,1-4H3,(H,25,35)(H,26,36)(H,27,37)(H,28,38)/t13-,14+,15-,16+.
What are the key properties of (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide?
(2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide has a molecular weight of 610.76 g/mol, XLogP of -5.53, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-4-amino-1-[[(2S)-4-amino-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-oxobutyl]disulfanyl]-3-oxobutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide is sourced from PubChem (CID 88590871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).