(2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C60H98N8O23 — CID 171782448

About (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 171782448) has the molecular formula C60H98N8O23 and a molecular weight of 1299.48 g/mol. Its IUPAC name is (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 171782448
• Molecular Formula: C60H98N8O23
• Molecular Weight: 1299.48 g/mol
• Exact Mass: 1298.67
• IUPAC Name: (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CCCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(C[C@@H](C[C@H](C)C(=O)O)NC(=O)OC(C)(C)C)ccc1O)NC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C60H98N8O23/c1-6-7-17-62-56(76)47(66-52(72)42-64-51(71)41-63-50(70)12-10-19-68-54(74)15-16-55(68)75)11-8-9-18-61-53(73)43-89-35-34-87-31-30-85-27-26-83-23-22-81-20-21-82-24-25-84-28-29-86-32-33-88-36-37-90-58(79)67-48-40-45(13-14-49(48)69)39-46(38-44(2)57(77)78)65-59(80)91-60(3,4)5/h13-16,40,44,46-47,69H,6-12,17-39,41-43H2,1-5H3,(H,61,73)(H,62,76)(H,63,70)(H,64,71)(H,65,80)(H,66,72)(H,67,79)(H,77,78)/t44-,46+,47-/m0/s1
• InChIKey: NWPHTFRNEYJDCF-FRWWPZFDSA-N
• XLogP: 1.26
• TPSA: 400.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 54
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.48
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 171782448) is (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(C[C@@H](C[C@H](C)C(=O)O)NC(=O)OC(C)(C)C)ccc1O)NC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is NWPHTFRNEYJDCF-FRWWPZFDSA-N. The full InChI is InChI=1S/C60H98N8O23/c1-6-7-17-62-56(76)47(66-52(72)42-64-51(71)41-63-50(70)12-10-19-68-54(74)15-16-55(68)75)11-8-9-18-61-53(73)43-89-35-34-87-31-30-85-27-26-83-23-22-81-20-21-82-24-25-84-28-29-86-32-33-88-36-37-90-58(79)67-48-40-45(13-14-49(48)69)39-46(38-44(2)57(77)78)65-59(80)91-60(3,4)5/h13-16,40,44,46-47,69H,6-12,17-39,41-43H2,1-5H3,(H,61,73)(H,62,76)(H,63,70)(H,64,71)(H,65,80)(H,66,72)(H,67,79)(H,77,78)/t44-,46+,47-/m0/s1.

What are the key properties of (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 1299.48 g/mol, XLogP of 1.26, 54 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-6-(butylamino)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 171782448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).