(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

About (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 11664874) has the molecular formula C43H48N4O7 and a molecular weight of 732.88 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID	11664874
Molecular Formula	C43H48N4O7
Molecular Weight	732.88 g/mol
Exact Mass	732.35
IUPAC Name	(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILES	O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccc5)n(CC(=O)NCC5COCCO5)c4c3)CCCC2)cc1
InChI	InChI=1S/C43H48N4O7/c48-37(44-26-34-28-53-23-24-54-34)27-47-36-25-32(16-19-35(36)39(30-9-3-1-4-10-30)40(47)31-11-5-2-6-12-31)41(51)46-43(21-7-8-22-43)42(52)45-33-17-13-29(14-18-33)15-20-38(49)50/h2,5-6,11-20,25,30,34H,1,3-4,7-10,21-24,26-28H2,(H,44,48)(H,45,52)(H,46,51)(H,49,50)/b20-15+
InChIKey	HKQCOKOITDHDOS-HMMYKYKNSA-N
XLogP	6.67
TPSA	147.99 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 11664874) is (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccc5)n(CC(=O)NCC5COCCO5)c4c3)CCCC2)cc1.

What is the InChIKey of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is HKQCOKOITDHDOS-HMMYKYKNSA-N. The full InChI is InChI=1S/C43H48N4O7/c48-37(44-26-34-28-53-23-24-54-34)27-47-36-25-32(16-19-35(36)39(30-9-3-1-4-10-30)40(47)31-11-5-2-6-12-31)41(51)46-43(21-7-8-22-43)42(52)45-33-17-13-29(14-18-33)15-20-38(49)50/h2,5-6,11-20,25,30,34H,1,3-4,7-10,21-24,26-28H2,(H,44,48)(H,45,52)(H,46,51)(H,49,50)/b20-15+.

What are the key properties of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 732.88 g/mol, XLogP of 6.67, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11664874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).