4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide

C62H85N7O15 — CID 138474417

About 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide

4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 138474417) has the molecular formula C62H85N7O15 and a molecular weight of 1168.40 g/mol. Its IUPAC name is 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
• PubChem CID: 138474417
• Molecular Formula: C62H85N7O15
• Molecular Weight: 1168.40 g/mol
• Exact Mass: 1167.61
• IUPAC Name: 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
• SMILES: COc1ccc(CC(NC(=O)C(C)NC(=O)C2CCC(C)(O)CC2)C(=O)NC(CC2=CC(C3CC=C(CC(NC(=O)C(Cc4ccc(OC)c(O)c4)NC(=O)C(C)NC(=O)CN4CCOCC4)C(=O)C4(C)CO4)C3)CC2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C62H85N7O15/c1-36(63-52(71)33-69-22-24-82-25-23-69)55(74)68-49(31-41-12-17-51(81-7)50(70)32-41)59(78)66-47(54(73)62(5)35-84-62)30-40-9-14-44(27-40)43-13-8-39(26-43)29-46(53(72)61(4)34-83-61)65-58(77)48(28-38-10-15-45(80-6)16-11-38)67-56(75)37(2)64-57(76)42-18-20-60(3,79)21-19-42/h9-12,15-17,26,32,36-37,42-44,46-49,70,79H,8,13-14,18-25,27-31,33-35H2,1-7H3,(H,63,71)(H,64,76)(H,65,77)(H,66,78)(H,67,75)(H,68,74)
• InChIKey: ICMAOXCELODAPP-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 305.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.40
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?

The IUPAC name of 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 138474417) is 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide is COc1ccc(CC(NC(=O)C(C)NC(=O)C2CCC(C)(O)CC2)C(=O)NC(CC2=CC(C3CC=C(CC(NC(=O)C(Cc4ccc(OC)c(O)c4)NC(=O)C(C)NC(=O)CN4CCOCC4)C(=O)C4(C)CO4)C3)CC2)C(=O)C2(C)CO2)cc1.

What is the InChIKey of 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?

The InChIKey is ICMAOXCELODAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H85N7O15/c1-36(63-52(71)33-69-22-24-82-25-23-69)55(74)68-49(31-41-12-17-51(81-7)50(70)32-41)59(78)66-47(54(73)62(5)35-84-62)30-40-9-14-44(27-40)43-13-8-39(26-43)29-46(53(72)61(4)34-83-61)65-58(77)48(28-38-10-15-45(80-6)16-11-38)67-56(75)37(2)64-57(76)42-18-20-60(3,79)21-19-42/h9-12,15-17,26,32,36-37,42-44,46-49,70,79H,8,13-14,18-25,27-31,33-35H2,1-7H3,(H,63,71)(H,64,76)(H,65,77)(H,66,78)(H,67,75)(H,68,74).

What are the key properties of 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?

4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 1168.40 g/mol, XLogP of 2.59, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[1-[[1-[[3-[3-[3-[2-[[3-(3-hydroxy-4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-3-en-1-yl]cyclopenten-1-yl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 138474417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).