3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid

C34H45N5O5S — CID 146312624

IUPAC3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4cc(CCCCNC(C)=O)ccc4S3)c2)cc(N)c1N(C)N
InChIInChI=1S/C34H45N5O5S/c1-21-9-11-25(28(18-33(41)42)26-16-29(35)34(38(4)36)31(17-26)43-5)15-27(21)20-39-19-22(2)44-30-14-24(10-12-32(30)45-39)8-6-7-13-37-23(3)40/h9-12,14-17,22,28H,6-8,13,18-20,35-36H2,1-5H3,(H,37,40)(H,41,42)
InChIKeyMYTJPGMEXXRSLB-UHFFFAOYSA-N
MW635.83 g/mol
LogP5.25
Rot. Bonds13

About 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid

3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid (PubChem CID 146312624) has the molecular formula C34H45N5O5S and a molecular weight of 635.83 g/mol. Its IUPAC name is 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid
PubChem CID146312624
Molecular FormulaC34H45N5O5S
Molecular Weight635.83 g/mol
Exact Mass635.31
IUPAC Name3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4cc(CCCCNC(C)=O)ccc4S3)c2)cc(N)c1N(C)N
InChIInChI=1S/C34H45N5O5S/c1-21-9-11-25(28(18-33(41)42)26-16-29(35)34(38(4)36)31(17-26)43-5)15-27(21)20-39-19-22(2)44-30-14-24(10-12-32(30)45-39)8-6-7-13-37-23(3)40/h9-12,14-17,22,28H,6-8,13,18-20,35-36H2,1-5H3,(H,37,40)(H,41,42)
InChIKeyMYTJPGMEXXRSLB-UHFFFAOYSA-N
XLogP5.25
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.83
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid (CID 146312624) is 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4cc(CCCCNC(C)=O)ccc4S3)c2)cc(N)c1N(C)N.
What is the InChIKey of 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid?
The InChIKey is MYTJPGMEXXRSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5S/c1-21-9-11-25(28(18-33(41)42)26-16-29(35)34(38(4)36)31(17-26)43-5)15-27(21)20-39-19-22(2)44-30-14-24(10-12-32(30)45-39)8-6-7-13-37-23(3)40/h9-12,14-17,22,28H,6-8,13,18-20,35-36H2,1-5H3,(H,37,40)(H,41,42).
What are the key properties of 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid?
3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid has a molecular weight of 635.83 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-(4-acetamidobutyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid is sourced from PubChem (CID 146312624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).