(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid

C45H83N11O11S — CID 51355963

About (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 51355963) has the molecular formula C45H83N11O11S and a molecular weight of 986.29 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 51355963
• Molecular Formula: C45H83N11O11S
• Molecular Weight: 986.29 g/mol
• Exact Mass: 985.60
• IUPAC Name: (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)c1cc(OCCC(CN)CN)c(OCCC(CN)CN)c(OCCC(CN)CN)c1)C(C)C)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C45H83N11O11S/c1-27(2)16-33(42(60)55-34(25-57)45(63)64)54-44(62)39(28(3)4)56-43(61)35(26-68)53-38(58)8-6-5-7-12-52-41(59)32-17-36(65-13-9-29(19-46)20-47)40(67-15-11-31(23-50)24-51)37(18-32)66-14-10-30(21-48)22-49/h17-18,27-31,33-35,39,57,68H,5-16,19-26,46-51H2,1-4H3,(H,52,59)(H,53,58)(H,54,62)(H,55,60)(H,56,61)(H,63,64)/t33-,34-,35-,39-/m0/s1
• InChIKey: SBIXWTJFVWODHL-TYXZPGKRSA-N
• XLogP: -1.47
• TPSA: 386.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.29
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid (CID 51355963) is (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)c1cc(OCCC(CN)CN)c(OCCC(CN)CN)c(OCCC(CN)CN)c1)C(C)C)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is SBIXWTJFVWODHL-TYXZPGKRSA-N. The full InChI is InChI=1S/C45H83N11O11S/c1-27(2)16-33(42(60)55-34(25-57)45(63)64)54-44(62)39(28(3)4)56-43(61)35(26-68)53-38(58)8-6-5-7-12-52-41(59)32-17-36(65-13-9-29(19-46)20-47)40(67-15-11-31(23-50)24-51)37(18-32)66-14-10-30(21-48)22-49/h17-18,27-31,33-35,39,57,68H,5-16,19-26,46-51H2,1-4H3,(H,52,59)(H,53,58)(H,54,62)(H,55,60)(H,56,61)(H,63,64)/t33-,34-,35-,39-/m0/s1.

What are the key properties of (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid?

(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 986.29 g/mol, XLogP of -1.47, 38 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris[4-amino-3-(aminomethyl)butoxy]benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 51355963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).