N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

C42H65N13O11S2 — CID 78302201

About N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (PubChem CID 78302201) has the molecular formula C42H65N13O11S2 and a molecular weight of 992.20 g/mol. Its IUPAC name is N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• PubChem CID: 78302201
• Molecular Formula: C42H65N13O11S2
• Molecular Weight: 992.20 g/mol
• Exact Mass: 991.44
• IUPAC Name: N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)C=S)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NCC(N)=O
• InChI: InChI=1S/C42H65N13O11S2/c1-3-22(2)34(54-39(63)27(51-35(59)24(44)20-67)17-23-9-5-4-6-10-23)41(65)50-26(13-14-31(45)56)37(61)52-28(18-32(46)57)38(62)53-29(21-68)42(66)55-16-8-12-30(55)40(64)49-25(11-7-15-43)36(60)48-19-33(47)58/h4-6,9-10,20,22,24-30,34,68H,3,7-8,11-19,21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,64)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)
• InChIKey: BSYJBXQZRHPHRD-UHFFFAOYSA-N
• XLogP: -5.09
• TPSA: 405.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.20
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The IUPAC name of N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (CID 78302201) is N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

What is the SMILES notation for N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The canonical SMILES for N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)C=S)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NCC(N)=O.

What is the InChIKey of N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The InChIKey is BSYJBXQZRHPHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N13O11S2/c1-3-22(2)34(54-39(63)27(51-35(59)24(44)20-67)17-23-9-5-4-6-10-23)41(65)50-26(13-14-31(45)56)37(61)52-28(18-32(46)57)38(62)53-29(21-68)42(66)55-16-8-12-30(55)40(64)49-25(11-7-15-43)36(60)48-19-33(47)58/h4-6,9-10,20,22,24-30,34,68H,3,7-8,11-19,21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,64)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63).

What are the key properties of N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide has a molecular weight of 992.20 g/mol, XLogP of -5.09, 30 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-1-[[1-[2-[[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylidenepropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 78302201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).