(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid

C29H50N10O14 — CID 24856953

About (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 24856953) has the molecular formula C29H50N10O14 and a molecular weight of 762.77 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
• PubChem CID: 24856953
• Molecular Formula: C29H50N10O14
• Molecular Weight: 762.77 g/mol
• Exact Mass: 762.35
• IUPAC Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C29H50N10O14/c1-12(34-24(47)14(31)6-7-19(32)42)23(46)38-18(11-40)28(51)36-16(9-20(33)43)26(49)35-15(5-3-4-8-30)25(48)37-17(10-21(44)45)27(50)39-22(13(2)41)29(52)53/h12-18,22,40-41H,3-11,30-31H2,1-2H3,(H2,32,42)(H2,33,43)(H,34,47)(H,35,49)(H,36,51)(H,37,48)(H,38,46)(H,39,50)(H,44,45)(H,52,53)/t12-,13+,14-,15-,16-,17-,18-,22-/m0/s1
• InChIKey: UTMBKRWDZYWQBT-BEPDLYSYSA-N
• XLogP: -7.56
• TPSA: 427.88 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	762.77
LogP ≤ 5	-7.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid (CID 24856953) is (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?

The InChIKey is UTMBKRWDZYWQBT-BEPDLYSYSA-N. The full InChI is InChI=1S/C29H50N10O14/c1-12(34-24(47)14(31)6-7-19(32)42)23(46)38-18(11-40)28(51)36-16(9-20(33)43)26(49)35-15(5-3-4-8-30)25(48)37-17(10-21(44)45)27(50)39-22(13(2)41)29(52)53/h12-18,22,40-41H,3-11,30-31H2,1-2H3,(H2,32,42)(H2,33,43)(H,34,47)(H,35,49)(H,36,51)(H,37,48)(H,38,46)(H,39,50)(H,44,45)(H,52,53)/t12-,13+,14-,15-,16-,17-,18-,22-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 762.77 g/mol, XLogP of -7.56, 26 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 24856953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).