2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid

C51H74N8O10S2 — CID 177133735

About 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid

2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid (PubChem CID 177133735) has the molecular formula C51H74N8O10S2 and a molecular weight of 1023.33 g/mol. Its IUPAC name is 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid
• PubChem CID: 177133735
• Molecular Formula: C51H74N8O10S2
• Molecular Weight: 1023.33 g/mol
• Exact Mass: 1022.50
• IUPAC Name: 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid
• SMILES: CCCCCC(=O)NC(CSCc1cc(CSCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)CCC)C(=O)O)cc(C(C)C)c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C51H74N8O10S2/c1-5-7-9-19-45(62)55-39(49(66)59-23-13-18-42(59)50(67)58-22-12-17-41(58)46(53)63)30-70-28-34-24-35(26-36(25-34)32(3)4)29-71-31-40(51(68)69)57-48(65)38(27-33-15-10-8-11-16-33)56-47(64)37(20-21-43(52)60)54-44(61)14-6-2/h8,10-11,15-16,24-26,32,37-42H,5-7,9,12-14,17-23,27-31H2,1-4H3,(H2,52,60)(H2,53,63)(H,54,61)(H,55,62)(H,56,64)(H,57,65)(H,68,69)/t37?,38-,39?,40?,41-,42-/m0/s1
• InChIKey: UMZDAABZVNZVME-JDYFSBPOSA-N
• XLogP: 3.66
• TPSA: 280.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.33
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid (CID 177133735) is 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid is CCCCCC(=O)NC(CSCc1cc(CSCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)CCC)C(=O)O)cc(C(C)C)c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid?

The InChIKey is UMZDAABZVNZVME-JDYFSBPOSA-N. The full InChI is InChI=1S/C51H74N8O10S2/c1-5-7-9-19-45(62)55-39(49(66)59-23-13-18-42(59)50(67)58-22-12-17-41(58)46(53)63)30-70-28-34-24-35(26-36(25-34)32(3)4)29-71-31-40(51(68)69)57-48(65)38(27-33-15-10-8-11-16-33)56-47(64)37(20-21-43(52)60)54-44(61)14-6-2/h8,10-11,15-16,24-26,32,37-42H,5-7,9,12-14,17-23,27-31H2,1-4H3,(H2,52,60)(H2,53,63)(H,54,61)(H,55,62)(H,56,64)(H,57,65)(H,68,69)/t37?,38-,39?,40?,41-,42-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid?

2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid has a molecular weight of 1023.33 g/mol, XLogP of 3.66, 30 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 177133735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).