(2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate

C54H85N5O15 — CID 91246154

About (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate

(2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate (PubChem CID 91246154) has the molecular formula C54H85N5O15 and a molecular weight of 1044.29 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate
• PubChem CID: 91246154
• Molecular Formula: C54H85N5O15
• Molecular Weight: 1044.29 g/mol
• Exact Mass: 1043.60
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc(NC(=O)CCCC(=O)On2c(O)ccc2O)cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C54H85N5O15/c1-50(2,3)69-45(64)31-56(32-46(65)70-51(4,5)6)38(29-36-23-25-37(26-24-36)55-41(60)21-18-22-44(63)74-59-42(61)27-28-43(59)62)30-57(33-47(66)71-52(7,8)9)39-19-16-17-20-40(39)58(34-48(67)72-53(10,11)12)35-49(68)73-54(13,14)15/h23-28,38-40,61-62H,16-22,29-35H2,1-15H3,(H,55,60)/t38-,39+,40+/m1/s1
• InChIKey: SJGXHJNEQTWSHL-WKSNTLBMSA-N
• XLogP: 6.50
• TPSA: 242.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.29
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate (CID 91246154) is (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc(NC(=O)CCCC(=O)On2c(O)ccc2O)cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate?

The InChIKey is SJGXHJNEQTWSHL-WKSNTLBMSA-N. The full InChI is InChI=1S/C54H85N5O15/c1-50(2,3)69-45(64)31-56(32-46(65)70-51(4,5)6)38(29-36-23-25-37(26-24-36)55-41(60)21-18-22-44(63)74-59-42(61)27-28-43(59)62)30-57(33-47(66)71-52(7,8)9)39-19-16-17-20-40(39)58(34-48(67)72-53(10,11)12)35-49(68)73-54(13,14)15/h23-28,38-40,61-62H,16-22,29-35H2,1-15H3,(H,55,60)/t38-,39+,40+/m1/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate?

(2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate has a molecular weight of 1044.29 g/mol, XLogP of 6.50, 23 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate is sourced from PubChem (CID 91246154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).