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

C29H42N6O6S2 — CID 87760761

IUPAC[[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-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)N2CCSCC2)s1
InChIInChI=1S/C29H42N6O6S2/c1-18(36)30-24-32-21(22(43-24)23(37)33-14-16-42-17-15-33)13-10-19-8-11-20(12-9-19)31-25(34(26(38)39)28(2,3)4)35(27(40)41)29(5,6)7/h8-9,11-12,25,31H,10,13-17H2,1-7H3,(H,38,39)(H,40,41)(H,30,32,36)
InChIKeyCNCCFQCOQCRCEL-UHFFFAOYSA-N
MW634.82 g/mol
LogP5.33
Rot. Bonds9

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

[[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (PubChem CID 87760761) has the molecular formula C29H42N6O6S2 and a molecular weight of 634.82 g/mol. Its IUPAC name is [[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
PubChem CID87760761
Molecular FormulaC29H42N6O6S2
Molecular Weight634.82 g/mol
Exact Mass634.26
IUPAC Name[[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-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)N2CCSCC2)s1
InChIInChI=1S/C29H42N6O6S2/c1-18(36)30-24-32-21(22(43-24)23(37)33-14-16-42-17-15-33)13-10-19-8-11-20(12-9-19)31-25(34(26(38)39)28(2,3)4)35(27(40)41)29(5,6)7/h8-9,11-12,25,31H,10,13-17H2,1-7H3,(H,38,39)(H,40,41)(H,30,32,36)
InChIKeyCNCCFQCOQCRCEL-UHFFFAOYSA-N
XLogP5.33
TPSA155.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 55.33
H-Bond Donors ≤ 54
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-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The IUPAC name of [[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (CID 87760761) is [[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-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-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The canonical SMILES for [[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-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)N2CCSCC2)s1.
What is the InChIKey of [[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The InChIKey is CNCCFQCOQCRCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O6S2/c1-18(36)30-24-32-21(22(43-24)23(37)33-14-16-42-17-15-33)13-10-19-8-11-20(12-9-19)31-25(34(26(38)39)28(2,3)4)35(27(40)41)29(5,6)7/h8-9,11-12,25,31H,10,13-17H2,1-7H3,(H,38,39)(H,40,41)(H,30,32,36).
What are the key properties of [[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
[[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid has a molecular weight of 634.82 g/mol, XLogP of 5.33, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87760761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).