3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid

C37H45N5O8S — CID 135124193

About 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid

3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid (PubChem CID 135124193) has the molecular formula C37H45N5O8S and a molecular weight of 719.86 g/mol. Its IUPAC name is 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
• PubChem CID: 135124193
• Molecular Formula: C37H45N5O8S
• Molecular Weight: 719.86 g/mol
• Exact Mass: 719.30
• IUPAC Name: 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)N(CCC(=O)O)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C37H45N5O8S/c1-7-27-21-41(51(48,49)31-12-10-9-11-30(31)50-27)20-26-19-25(14-13-23(26)3)34(28-15-16-29-35(24(28)4)38-39-42(29)8-2)37(5,6)36(47)40(22-33(45)46)18-17-32(43)44/h9-16,19,27,34H,7-8,17-18,20-22H2,1-6H3,(H,43,44)(H,45,46)/t27-,34+/m1/s1
• InChIKey: XHSGZBGTXNBSKW-YJNPBZNESA-N
• XLogP: 4.98
• TPSA: 172.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.86
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid?

The IUPAC name of 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid (CID 135124193) is 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid?

The canonical SMILES for 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)N(CCC(=O)O)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid?

The InChIKey is XHSGZBGTXNBSKW-YJNPBZNESA-N. The full InChI is InChI=1S/C37H45N5O8S/c1-7-27-21-41(51(48,49)31-12-10-9-11-30(31)50-27)20-26-19-25(14-13-23(26)3)34(28-15-16-29-35(24(28)4)38-39-42(29)8-2)37(5,6)36(47)40(22-33(45)46)18-17-32(43)44/h9-16,19,27,34H,7-8,17-18,20-22H2,1-6H3,(H,43,44)(H,45,46)/t27-,34+/m1/s1.

What are the key properties of 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid?

3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid has a molecular weight of 719.86 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 135124193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).