N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide

C32H34ClN5O4S — CID 71499477

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide (PubChem CID 71499477) has the molecular formula C32H34ClN5O4S and a molecular weight of 620.18 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide
• PubChem CID: 71499477
• Molecular Formula: C32H34ClN5O4S
• Molecular Weight: 620.18 g/mol
• Exact Mass: 619.20
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)c2sccc2Cl)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C32H34ClN5O4S/c1-2-42-25-11-9-21(10-12-25)16-28(38-32(41)29-26(33)13-15-43-29)31(40)37-27(17-24-4-3-14-35-19-24)30(39)36-20-23-7-5-22(18-34)6-8-23/h3-15,19,27-28H,2,16-18,20,34H2,1H3,(H,36,39)(H,37,40)(H,38,41)/t27-,28+/m0/s1
• InChIKey: YYYMEQVUGUUKPY-WUFINQPMSA-N
• XLogP: 4.04
• TPSA: 135.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.18
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide (CID 71499477) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2sccc2Cl)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide?

The InChIKey is YYYMEQVUGUUKPY-WUFINQPMSA-N. The full InChI is InChI=1S/C32H34ClN5O4S/c1-2-42-25-11-9-21(10-12-25)16-28(38-32(41)29-26(33)13-15-43-29)31(40)37-27(17-24-4-3-14-35-19-24)30(39)36-20-23-7-5-22(18-34)6-8-23/h3-15,19,27-28H,2,16-18,20,34H2,1H3,(H,36,39)(H,37,40)(H,38,41)/t27-,28+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide?

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide has a molecular weight of 620.18 g/mol, XLogP of 4.04, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 71499477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).