[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

C29H43N7O7S — CID 87759966

IUPAC[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(C(=O)NCC(=O)N(C)C)s1
InChIInChI=1S/C29H43N7O7S/c1-17(37)31-24-33-20(22(44-24)23(39)30-16-21(38)34(8)9)15-12-18-10-13-19(14-11-18)32-25(35(26(40)41)28(2,3)4)36(27(42)43)29(5,6)7/h10-11,13-14,25,32H,12,15-16H2,1-9H3,(H,30,39)(H,40,41)(H,42,43)(H,31,33,37)
InChIKeyXGXUXMGZVILZSE-UHFFFAOYSA-N
MW633.77 g/mol
LogP3.96
Rot. Bonds11

About [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (PubChem CID 87759966) has the molecular formula C29H43N7O7S and a molecular weight of 633.77 g/mol. Its IUPAC name is [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
PubChem CID87759966
Molecular FormulaC29H43N7O7S
Molecular Weight633.77 g/mol
Exact Mass633.29
IUPAC Name[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(C(=O)NCC(=O)N(C)C)s1
InChIInChI=1S/C29H43N7O7S/c1-17(37)31-24-33-20(22(44-24)23(39)30-16-21(38)34(8)9)15-12-18-10-13-19(14-11-18)32-25(35(26(40)41)28(2,3)4)36(27(42)43)29(5,6)7/h10-11,13-14,25,32H,12,15-16H2,1-9H3,(H,30,39)(H,40,41)(H,42,43)(H,31,33,37)
InChIKeyXGXUXMGZVILZSE-UHFFFAOYSA-N
XLogP3.96
TPSA184.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The IUPAC name of [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (CID 87759966) is [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.
What is the SMILES notation for [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The canonical SMILES for [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(C(=O)NCC(=O)N(C)C)s1.
What is the InChIKey of [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The InChIKey is XGXUXMGZVILZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O7S/c1-17(37)31-24-33-20(22(44-24)23(39)30-16-21(38)34(8)9)15-12-18-10-13-19(14-11-18)32-25(35(26(40)41)28(2,3)4)36(27(42)43)29(5,6)7/h10-11,13-14,25,32H,12,15-16H2,1-9H3,(H,30,39)(H,40,41)(H,42,43)(H,31,33,37).
What are the key properties of [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid has a molecular weight of 633.77 g/mol, XLogP of 3.96, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87759966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).