(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

C29H48N8O15S — CID 10234285

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 10234285) has the molecular formula C29H48N8O15S and a molecular weight of 780.81 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 10234285
• Molecular Formula: C29H48N8O15S
• Molecular Weight: 780.81 g/mol
• Exact Mass: 780.30
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C29H48N8O15S/c1-3-12(2)22(37-23(45)13(30)9-38)28(50)33-15(5-7-20(41)42)24(46)32-14(4-6-19(31)40)25(47)35-17(10-39)26(48)36-18(11-53)27(49)34-16(29(51)52)8-21(43)44/h12-18,22,38-39,53H,3-11,30H2,1-2H3,(H2,31,40)(H,32,46)(H,33,50)(H,34,49)(H,35,47)(H,36,48)(H,37,45)(H,41,42)(H,43,44)(H,51,52)/t12-,13-,14-,15-,16-,17-,18-,22-/m0/s1
• InChIKey: MFFJPHFHUIYTNS-NJFWCPQFSA-N
• XLogP: -6.13
• TPSA: 396.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.81
LogP ≤ 5	-6.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 10234285) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The InChIKey is MFFJPHFHUIYTNS-NJFWCPQFSA-N. The full InChI is InChI=1S/C29H48N8O15S/c1-3-12(2)22(37-23(45)13(30)9-38)28(50)33-15(5-7-20(41)42)24(46)32-14(4-6-19(31)40)25(47)35-17(10-39)26(48)36-18(11-53)27(49)34-16(29(51)52)8-21(43)44/h12-18,22,38-39,53H,3-11,30H2,1-2H3,(H2,31,40)(H,32,46)(H,33,50)(H,34,49)(H,35,47)(H,36,48)(H,37,45)(H,41,42)(H,43,44)(H,51,52)/t12-,13-,14-,15-,16-,17-,18-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 780.81 g/mol, XLogP of -6.13, 26 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 10234285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).