(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid

C41H72N8O10S2 — CID 51355696

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

(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 51355696) has the molecular formula C41H72N8O10S2 and a molecular weight of 901.21 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 51355696
• Molecular Formula: C41H72N8O10S2
• Molecular Weight: 901.21 g/mol
• Exact Mass: 900.48
• IUPAC Name: (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)c1cc(OCCCN)c(OCCCN)c(OCCCN)c1)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
• InChI: InChI=1S/C41H72N8O10S2/c1-6-27(4)35(40(54)47-29(41(55)56)14-22-61-5)49-39(53)34(26(2)3)48-38(52)30(25-60)46-33(50)13-8-7-9-18-45-37(51)28-23-31(57-19-10-15-42)36(59-21-12-17-44)32(24-28)58-20-11-16-43/h23-24,26-27,29-30,34-35,60H,6-22,25,42-44H2,1-5H3,(H,45,51)(H,46,50)(H,47,54)(H,48,52)(H,49,53)(H,55,56)/t27-,29-,30-,34-,35-/m0/s1
• InChIKey: FBRPNYLQYKFBPA-CVBIXZTDSA-N
• XLogP: 1.57
• TPSA: 288.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.21
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 51355696) is (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)c1cc(OCCCN)c(OCCCN)c(OCCCN)c1)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O.

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

The InChIKey is FBRPNYLQYKFBPA-CVBIXZTDSA-N. The full InChI is InChI=1S/C41H72N8O10S2/c1-6-27(4)35(40(54)47-29(41(55)56)14-22-61-5)49-39(53)34(26(2)3)48-38(52)30(25-60)46-33(50)13-8-7-9-18-45-37(51)28-23-31(57-19-10-15-42)36(59-21-12-17-44)32(24-28)58-20-11-16-43/h23-24,26-27,29-30,34-35,60H,6-22,25,42-44H2,1-5H3,(H,45,51)(H,46,50)(H,47,54)(H,48,52)(H,49,53)(H,55,56)/t27-,29-,30-,34-,35-/m0/s1.

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

(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 901.21 g/mol, XLogP of 1.57, 34 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 51355696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).