ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium

C42H49N3O7PS+ — CID 90377595

About ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium

ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium (PubChem CID 90377595) has the molecular formula C42H49N3O7PS+ and a molecular weight of 770.91 g/mol. Its IUPAC name is ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium.

Molecular Properties

• Compound Name: ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium
• PubChem CID: 90377595
• Molecular Formula: C42H49N3O7PS+
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.30
• IUPAC Name: ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium
• SMILES: CCO[P+](=O)CCCC(=O)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C(C)C
• InChI: InChI=1S/C42H48N3O7PS/c1-5-52-53(50)25-9-14-37(46)45(28(2)3)27-31-10-8-11-33(26-31)39(47)44-41-38(35-12-6-7-13-36(35)54-41)40(48)43-34-23-19-30(20-24-34)16-15-29-17-21-32(22-18-29)42(49)51-4/h8,10-11,17-24,26,28H,5-7,9,12-16,25,27H2,1-4H3,(H-,43,44,47,48)/p+1
• InChIKey: ONMAXEQPKMOBET-UHFFFAOYSA-O
• XLogP: 9.00
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium?

The IUPAC name of ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium (CID 90377595) is ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium.

What is the SMILES notation for ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium?

The canonical SMILES for ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium is CCO[P+](=O)CCCC(=O)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C(C)C.

What is the InChIKey of ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium?

The InChIKey is ONMAXEQPKMOBET-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H48N3O7PS/c1-5-52-53(50)25-9-14-37(46)45(28(2)3)27-31-10-8-11-33(26-31)39(47)44-41-38(35-12-6-7-13-36(35)54-41)40(48)43-34-23-19-30(20-24-34)16-15-29-17-21-32(22-18-29)42(49)51-4/h8,10-11,17-24,26,28H,5-7,9,12-16,25,27H2,1-4H3,(H-,43,44,47,48)/p+1.

What are the key properties of ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium?

ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium has a molecular weight of 770.91 g/mol, XLogP of 9.00, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium is sourced from PubChem (CID 90377595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).