(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C45H66N8O16 — CID 163250572

About (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 163250572) has the molecular formula C45H66N8O16 and a molecular weight of 975.06 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 163250572
• Molecular Formula: C45H66N8O16
• Molecular Weight: 975.06 g/mol
• Exact Mass: 974.46
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• SMILES: C=C(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C45H66N8O16/c1-29(2)40(43(62)51-33(6-5-17-48-45(46)64)41(60)49-32-9-7-31(8-10-32)28-69-44(63)30(3)4)52-42(61)34(11-14-39(58)59)50-36(55)16-20-65-22-24-67-26-27-68-25-23-66-21-18-47-35(54)15-19-53-37(56)12-13-38(53)57/h7-10,12-13,29,33-34,40H,3,5-6,11,14-28H2,1-2,4H3,(H,47,54)(H,49,60)(H,50,55)(H,51,62)(H,52,61)(H,58,59)(H3,46,48,64)/t33-,34-,40-/m0/s1
• InChIKey: FZPJGUXOACRAQV-QSLYTGQXSA-N
• XLogP: -0.44
• TPSA: 338.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.06
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 163250572) is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is C=C(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The InChIKey is FZPJGUXOACRAQV-QSLYTGQXSA-N. The full InChI is InChI=1S/C45H66N8O16/c1-29(2)40(43(62)51-33(6-5-17-48-45(46)64)41(60)49-32-9-7-31(8-10-32)28-69-44(63)30(3)4)52-42(61)34(11-14-39(58)59)50-36(55)16-20-65-22-24-67-26-27-68-25-23-66-21-18-47-35(54)15-19-53-37(56)12-13-38(53)57/h7-10,12-13,29,33-34,40H,3,5-6,11,14-28H2,1-2,4H3,(H,47,54)(H,49,60)(H,50,55)(H,51,62)(H,52,61)(H,58,59)(H3,46,48,64)/t33-,34-,40-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 975.06 g/mol, XLogP of -0.44, 36 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 163250572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).