(3-chlorothiophen-2-yl) 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]carbamate

C32H34ClN5O5S — CID 118520140

About (3-chlorothiophen-2-yl) 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]carbamate

(3-chlorothiophen-2-yl) 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]carbamate (PubChem CID 118520140) has the molecular formula C32H34ClN5O5S and a molecular weight of 636.17 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl) 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]carbamate.

Molecular Properties

• Compound Name: (3-chlorothiophen-2-yl) 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]carbamate
• PubChem CID: 118520140
• Molecular Formula: C32H34ClN5O5S
• Molecular Weight: 636.17 g/mol
• Exact Mass: 635.20
• IUPAC Name: (3-chlorothiophen-2-yl) 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]carbamate
• SMILES: CCOc1ccc(C[C@@H](NC(=O)Oc2sccc2Cl)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C32H34ClN5O5S/c1-2-42-25-11-9-21(10-12-25)16-28(38-32(41)43-31-26(33)13-15-44-31)30(40)37-27(17-24-4-3-14-35-19-24)29(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: GKIRPFCYLLWTKI-WUFINQPMSA-N
• XLogP: 4.40
• TPSA: 144.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.17
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl) 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]carbamate?

The IUPAC name of (3-chlorothiophen-2-yl) 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]carbamate (CID 118520140) is (3-chlorothiophen-2-yl) 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]carbamate.

What is the SMILES notation for (3-chlorothiophen-2-yl) 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]carbamate?

The canonical SMILES for (3-chlorothiophen-2-yl) 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]carbamate is CCOc1ccc(C[C@@H](NC(=O)Oc2sccc2Cl)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1.

What is the InChIKey of (3-chlorothiophen-2-yl) 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]carbamate?

The InChIKey is GKIRPFCYLLWTKI-WUFINQPMSA-N. The full InChI is InChI=1S/C32H34ClN5O5S/c1-2-42-25-11-9-21(10-12-25)16-28(38-32(41)43-31-26(33)13-15-44-31)30(40)37-27(17-24-4-3-14-35-19-24)29(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 (3-chlorothiophen-2-yl) 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]carbamate?

(3-chlorothiophen-2-yl) 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]carbamate has a molecular weight of 636.17 g/mol, XLogP of 4.40, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorothiophen-2-yl) 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]carbamate is sourced from PubChem (CID 118520140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).