(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide

C25H40N4O8S — CID 11192173

IUPAC(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide
SMILESCC(C)[C@@H](CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)N
InChIInChI=1S/C25H40N4O8S/c1-13(2)17(12-38-25-22(34)21(33)20(32)18(11-30)37-25)29-24(36)16(9-15-7-5-4-6-8-15)28-19(31)10-27-23(35)14(3)26/h4-8,13-14,16-18,20-22,25,30,32-34H,9-12,26H2,1-3H3,(H,27,35)(H,28,31)(H,29,36)/t14-,16-,17+,18+,20+,21-,22-,25+/m0/s1
InChIKeyDHJMODUSGXOHLC-PADUZOPXSA-N
MW556.68 g/mol
LogP-2.15
Rot. Bonds13

About (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide

(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide (PubChem CID 11192173) has the molecular formula C25H40N4O8S and a molecular weight of 556.68 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide
PubChem CID11192173
Molecular FormulaC25H40N4O8S
Molecular Weight556.68 g/mol
Exact Mass556.26
IUPAC Name(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide
SMILESCC(C)[C@@H](CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)N
InChIInChI=1S/C25H40N4O8S/c1-13(2)17(12-38-25-22(34)21(33)20(32)18(11-30)37-25)29-24(36)16(9-15-7-5-4-6-8-15)28-19(31)10-27-23(35)14(3)26/h4-8,13-14,16-18,20-22,25,30,32-34H,9-12,26H2,1-3H3,(H,27,35)(H,28,31)(H,29,36)/t14-,16-,17+,18+,20+,21-,22-,25+/m0/s1
InChIKeyDHJMODUSGXOHLC-PADUZOPXSA-N
XLogP-2.15
TPSA203.47 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 5-2.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane
CID 167455115
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235458
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanediamide
CID 3083087
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18235496
(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4-methylpentanamide
CID 10418103
(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 10210353
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238796
tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate
CID 101075657
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18294480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide (CID 11192173) is (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide is CC(C)[C@@H](CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide?
The InChIKey is DHJMODUSGXOHLC-PADUZOPXSA-N. The full InChI is InChI=1S/C25H40N4O8S/c1-13(2)17(12-38-25-22(34)21(33)20(32)18(11-30)37-25)29-24(36)16(9-15-7-5-4-6-8-15)28-19(31)10-27-23(35)14(3)26/h4-8,13-14,16-18,20-22,25,30,32-34H,9-12,26H2,1-3H3,(H,27,35)(H,28,31)(H,29,36)/t14-,16-,17+,18+,20+,21-,22-,25+/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide?
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide has a molecular weight of 556.68 g/mol, XLogP of -2.15, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 11192173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).