methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

C49H60IN5O7S — CID 163973929

About methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (PubChem CID 163973929) has the molecular formula C49H60IN5O7S and a molecular weight of 990.02 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• PubChem CID: 163973929
• Molecular Formula: C49H60IN5O7S
• Molecular Weight: 990.02 g/mol
• Exact Mass: 989.33
• IUPAC Name: methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• SMILES: CCC(CC)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C[C@@H]1CNCCN1C(=O)CCC(=O)OCCI
• InChI: InChI=1S/C49H60IN5O7S/c1-4-39(5-2)54(32-40-30-51-26-27-55(40)43(56)23-24-44(57)62-28-25-50)31-35-9-8-10-37(29-35)46(58)53-48-45(41-11-6-7-12-42(41)63-48)47(59)52-38-21-17-34(18-22-38)14-13-33-15-19-36(20-16-33)49(60)61-3/h8-10,15-22,29,39-40,51H,4-7,11-14,23-28,30-32H2,1-3H3,(H,52,59)(H,53,58)/t40-/m0/s1
• InChIKey: SSKMCTNAGQTSKS-FAIXQHPJSA-N
• XLogP: 8.25
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.02
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (CID 163973929) is methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is CCC(CC)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C[C@@H]1CNCCN1C(=O)CCC(=O)OCCI.

What is the InChIKey of methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The InChIKey is SSKMCTNAGQTSKS-FAIXQHPJSA-N. The full InChI is InChI=1S/C49H60IN5O7S/c1-4-39(5-2)54(32-40-30-51-26-27-55(40)43(56)23-24-44(57)62-28-25-50)31-35-9-8-10-37(29-35)46(58)53-48-45(41-11-6-7-12-42(41)63-48)47(59)52-38-21-17-34(18-22-38)14-13-33-15-19-36(20-16-33)49(60)61-3/h8-10,15-22,29,39-40,51H,4-7,11-14,23-28,30-32H2,1-3H3,(H,52,59)(H,53,58)/t40-/m0/s1.

What are the key properties of methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate has a molecular weight of 990.02 g/mol, XLogP of 8.25, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 163973929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).