N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C33H34Cl2N4O4S — CID 71499221

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 71499221) has the molecular formula C33H34Cl2N4O4S and a molecular weight of 653.63 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 71499221
• Molecular Formula: C33H34Cl2N4O4S
• Molecular Weight: 653.63 g/mol
• Exact Mass: 652.17
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)c2cccs2)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C33H34Cl2N4O4S/c1-2-43-25-12-9-21(10-13-25)17-29(39-33(42)30-4-3-15-44-30)32(41)38-28(18-24-11-14-26(34)27(35)16-24)31(40)37-20-23-7-5-22(19-36)6-8-23/h3-16,28-29H,2,17-20,36H2,1H3,(H,37,40)(H,38,41)(H,39,42)/t28-,29+/m0/s1
• InChIKey: GBOFJZGDOGSEJK-URLMMPGGSA-N
• XLogP: 5.30
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 71499221) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2cccs2)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is GBOFJZGDOGSEJK-URLMMPGGSA-N. The full InChI is InChI=1S/C33H34Cl2N4O4S/c1-2-43-25-12-9-21(10-13-25)17-29(39-33(42)30-4-3-15-44-30)32(41)38-28(18-24-11-14-26(34)27(35)16-24)31(40)37-20-23-7-5-22(19-36)6-8-23/h3-16,28-29H,2,17-20,36H2,1H3,(H,37,40)(H,38,41)(H,39,42)/t28-,29+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 653.63 g/mol, XLogP of 5.30, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71499221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).