5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

C₃₇H₄₄N₈O₁₀S — CID 59248624

About 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 59248624) has the molecular formula C₃₇H₄₄N₈O₁₀S and a molecular weight of 792.87 g/mol. Its IUPAC name is 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59248624
• Molecular Formula: C₃₇H₄₄N₈O₁₀S
• Molecular Weight: 792.87 g/mol
• Exact Mass: 792.29
• IUPAC Name: 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: Cc1nc2ccc(NC(=O)C(CC(=O)O)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3)cc2s1
• InChI: InChI=1S/C37H44N8O10S/c1-20(2)13-27(45-37(54)55-18-22-7-5-4-6-8-22)35(52)42-26(11-12-31(46)47)33(50)43-28(14-24-17-38-19-39-24)36(53)44-29(16-32(48)49)34(51)41-23-9-10-25-30(15-23)56-21(3)40-25/h4-10,15,17,19-20,26-29H,11-14,16,18H2,1-3H3,(H,38,39)(H,41,51)(H,42,52)(H,43,50)(H,44,53)(H,45,54)(H,46,47)(H,48,49)
• InChIKey: WHONTEATCRVSBJ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 270.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.87
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 59248624) is 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is Cc1nc2ccc(NC(=O)C(CC(=O)O)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3)cc2s1.

What is the InChIKey of 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is WHONTEATCRVSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O10S/c1-20(2)13-27(45-37(54)55-18-22-7-5-4-6-8-22)35(52)42-26(11-12-31(46)47)33(50)43-28(14-24-17-38-19-39-24)36(53)44-29(16-32(48)49)34(51)41-23-9-10-25-30(15-23)56-21(3)40-25/h4-10,15,17,19-20,26-29H,11-14,16,18H2,1-3H3,(H,38,39)(H,41,51)(H,42,52)(H,43,50)(H,44,53)(H,45,54)(H,46,47)(H,48,49).

What are the key properties of 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 792.87 g/mol, XLogP of 2.64, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59248624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59248624 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.