benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C28H29N7O6S — CID 46879110

About benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 46879110) has the molecular formula C28H29N7O6S and a molecular weight of 591.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 46879110
• Molecular Formula: C28H29N7O6S
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.19
• IUPAC Name: benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: O=C(CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C28H29N7O6S/c36-21-8-6-18(7-9-21)12-22(26(39)35-27-30-10-11-42-27)33-24(37)15-31-25(38)23(13-20-14-29-17-32-20)34-28(40)41-16-19-4-2-1-3-5-19/h1-11,14,17,22-23,36H,12-13,15-16H2,(H,29,32)(H,31,38)(H,33,37)(H,34,40)(H,30,35,39)/t22-,23-/m0/s1
• InChIKey: PXIHIANWJVHYRF-GOTSBHOMSA-N
• XLogP: 1.89
• TPSA: 187.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 46879110) is benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is O=C(CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nccs1.

What is the InChIKey of benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is PXIHIANWJVHYRF-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H29N7O6S/c36-21-8-6-18(7-9-21)12-22(26(39)35-27-30-10-11-42-27)33-24(37)15-31-25(38)23(13-20-14-29-17-32-20)34-28(40)41-16-19-4-2-1-3-5-19/h1-11,14,17,22-23,36H,12-13,15-16H2,(H,29,32)(H,31,38)(H,33,37)(H,34,40)(H,30,35,39)/t22-,23-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 591.65 g/mol, XLogP of 1.89, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 46879110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).