N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

C32H35N5O4S — CID 71499363

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71499363) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
• PubChem CID: 71499363
• Molecular Formula: C32H35N5O4S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cscn2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C32H35N5O4S/c1-2-41-27-14-12-22(13-15-27)16-28(36-30(38)25-6-4-3-5-7-25)32(40)37-29(17-26-20-42-21-35-26)31(39)34-19-24-10-8-23(18-33)9-11-24/h3-15,20-21,28-29H,2,16-19,33H2,1H3,(H,34,39)(H,36,38)(H,37,40)/t28-,29+/m1/s1
• InChIKey: FHHIRUSMTLKWSO-WDYNHAJCSA-N
• XLogP: 3.39
• TPSA: 135.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	3.39
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-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 71499363) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cscn2)C(=O)NCc2ccc(CN)cc2)cc1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?

The InChIKey is FHHIRUSMTLKWSO-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-2-41-27-14-12-22(13-15-27)16-28(36-30(38)25-6-4-3-5-7-25)32(40)37-29(17-26-20-42-21-35-26)31(39)34-19-24-10-8-23(18-33)9-11-24/h3-15,20-21,28-29H,2,16-19,33H2,1H3,(H,34,39)(H,36,38)(H,37,40)/t28-,29+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 585.73 g/mol, XLogP of 3.39, 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-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71499363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).