benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C38H46N6O7 — CID 54068295

About benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 54068295) has the molecular formula C38H46N6O7 and a molecular weight of 698.82 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 54068295
• Molecular Formula: C38H46N6O7
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.34
• IUPAC Name: benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)C[C@H](O)CC(=O)NN(Cc1ccccc1)C(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H46N6O7/c1-3-26(2)18-32(46)21-35(47)43-44(23-28-10-6-4-7-11-28)37(49)34(20-30-22-39-25-40-30)41-36(48)33(19-27-14-16-31(45)17-15-27)42-38(50)51-24-29-12-8-5-9-13-29/h4-17,22,25-26,32-34,45-46H,3,18-21,23-24H2,1-2H3,(H,39,40)(H,41,48)(H,42,50)(H,43,47)/t26?,32-,33-,34?/m0/s1
• InChIKey: MEPKAZRMLYWPHU-SAEJBAKBSA-N
• XLogP: 3.93
• TPSA: 185.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 54068295) is benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCC(C)C[C@H](O)CC(=O)NN(Cc1ccccc1)C(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is MEPKAZRMLYWPHU-SAEJBAKBSA-N. The full InChI is InChI=1S/C38H46N6O7/c1-3-26(2)18-32(46)21-35(47)43-44(23-28-10-6-4-7-11-28)37(49)34(20-30-22-39-25-40-30)41-36(48)33(19-27-14-16-31(45)17-15-27)42-38(50)51-24-29-12-8-5-9-13-29/h4-17,22,25-26,32-34,45-46H,3,18-21,23-24H2,1-2H3,(H,39,40)(H,41,48)(H,42,50)(H,43,47)/t26?,32-,33-,34?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 698.82 g/mol, XLogP of 3.93, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[1-[benzyl-[[(3S)-3-hydroxy-5-methylheptanoyl]amino]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54068295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).