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]-4-methylbenzamide

C33H37N5O4S — CID 71499498

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]-4-methylbenzamide

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]-4-methylbenzamide (PubChem CID 71499498) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 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]-4-methylbenzamide.

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]-4-methylbenzamide
• PubChem CID: 71499498
• Molecular Formula: C33H37N5O4S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• 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]-4-methylbenzamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2cscn2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C33H37N5O4S/c1-3-42-28-14-10-23(11-15-28)16-29(37-31(39)26-12-4-22(2)5-13-26)33(41)38-30(17-27-20-43-21-36-27)32(40)35-19-25-8-6-24(18-34)7-9-25/h4-15,20-21,29-30H,3,16-19,34H2,1-2H3,(H,35,40)(H,37,39)(H,38,41)/t29-,30+/m1/s1
• InChIKey: XXXMZDCXONCQMR-IHLOFXLRSA-N
• XLogP: 3.69
• 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	599.76
LogP ≤ 5	3.69
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]-4-methylbenzamide?

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]-4-methylbenzamide (CID 71499498) 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]-4-methylbenzamide.

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]-4-methylbenzamide?

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]-4-methylbenzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)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]-4-methylbenzamide?

The InChIKey is XXXMZDCXONCQMR-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-3-42-28-14-10-23(11-15-28)16-29(37-31(39)26-12-4-22(2)5-13-26)33(41)38-30(17-27-20-43-21-36-27)32(40)35-19-25-8-6-24(18-34)7-9-25/h4-15,20-21,29-30H,3,16-19,34H2,1-2H3,(H,35,40)(H,37,39)(H,38,41)/t29-,30+/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]-4-methylbenzamide?

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]-4-methylbenzamide has a molecular weight of 599.76 g/mol, XLogP of 3.69, 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]-4-methylbenzamide is sourced from PubChem (CID 71499498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).