(4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C59H97N9O17S — CID 167097633

About (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 167097633) has the molecular formula C59H97N9O17S and a molecular weight of 1236.54 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 167097633
• Molecular Formula: C59H97N9O17S
• Molecular Weight: 1236.54 g/mol
• Exact Mass: 1235.67
• IUPAC Name: (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CC(C)C(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)C1=O)NC(C)(C)C
• InChI: InChI=1S/C59H97N9O17S/c1-38(2)45(69)23-27-81-29-31-83-33-34-84-32-30-82-28-25-61-51(74)43(21-22-49(72)73)64-53(76)44(67-59(8,9)10)37-86-46-35-48(71)68(55(46)78)26-13-11-12-16-47(70)66-50(39(3)4)54(77)65-42(15-14-24-62-57(60)80)52(75)63-41-19-17-40(18-20-41)36-85-56(79)58(5,6)7/h17-20,38-39,42-44,46,50,67H,11-16,21-37H2,1-10H3,(H,61,74)(H,63,75)(H,64,76)(H,65,77)(H,66,70)(H,72,73)(H3,60,62,80)/t42-,43-,44-,46?,50-/m0/s1
• InChIKey: YOIVZQOVVKGKEN-OEVAAVKJSA-N
• XLogP: 3.11
• TPSA: 367.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 167097633) is (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CC(C)C(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)C1=O)NC(C)(C)C.

What is the InChIKey of (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is YOIVZQOVVKGKEN-OEVAAVKJSA-N. The full InChI is InChI=1S/C59H97N9O17S/c1-38(2)45(69)23-27-81-29-31-83-33-34-84-32-30-82-28-25-61-51(74)43(21-22-49(72)73)64-53(76)44(67-59(8,9)10)37-86-46-35-48(71)68(55(46)78)26-13-11-12-16-47(70)66-50(39(3)4)54(77)65-42(15-14-24-62-57(60)80)52(75)63-41-19-17-40(18-20-41)36-85-56(79)58(5,6)7/h17-20,38-39,42-44,46,50,67H,11-16,21-37H2,1-10H3,(H,61,74)(H,63,75)(H,64,76)(H,65,77)(H,66,70)(H,72,73)(H3,60,62,80)/t42-,43-,44-,46?,50-/m0/s1.

What are the key properties of (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1236.54 g/mol, XLogP of 3.11, 44 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167097633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).