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

IUPAC5-[[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
SMILESCc1nc2ccc(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
InChIInChI=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)
InChIKeyWHONTEATCRVSBJ-UHFFFAOYSA-N
MW792.87 g/mol
LogP2.64
Rot. Bonds20

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 Name5-[[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 CID59248624
Molecular FormulaC37H44N8O10S
Molecular Weight792.87 g/mol
Exact Mass792.29
IUPAC Name5-[[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
SMILESCc1nc2ccc(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
InChIInChI=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)
InChIKeyWHONTEATCRVSBJ-UHFFFAOYSA-N
XLogP2.64
TPSA270.90 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.87
LogP ≤ 52.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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).