(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C31H40N8O5S — CID 167673042

IUPAC(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(-c2ccnc(NC(=CN)/C=N/C[C@H](NC(=O)OC(C)(C)C)C(=O)O)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H40N8O5S/c1-18-12-19(8-9-20(18)14-35-25(40)24-17-36-27(45-24)30(2,3)4)22-10-11-34-28(38-22)37-21(13-32)15-33-16-23(26(41)42)39-29(43)44-31(5,6)7/h8-13,15,17,23H,14,16,32H2,1-7H3,(H,35,40)(H,39,43)(H,41,42)(H,34,37,38)/b21-13?,33-15+/t23-/m0/s1
InChIKeyUCCBULFJSLXZGZ-OPJYJHPISA-N
MW636.78 g/mol
LogP4.40
Rot. Bonds11

About (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 167673042) has the molecular formula C31H40N8O5S and a molecular weight of 636.78 g/mol. Its IUPAC name is (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID167673042
Molecular FormulaC31H40N8O5S
Molecular Weight636.78 g/mol
Exact Mass636.28
IUPAC Name(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(-c2ccnc(NC(=CN)/C=N/C[C@H](NC(=O)OC(C)(C)C)C(=O)O)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H40N8O5S/c1-18-12-19(8-9-20(18)14-35-25(40)24-17-36-27(45-24)30(2,3)4)22-10-11-34-28(38-22)37-21(13-32)15-33-16-23(26(41)42)39-29(43)44-31(5,6)7/h8-13,15,17,23H,14,16,32H2,1-7H3,(H,35,40)(H,39,43)(H,41,42)(H,34,37,38)/b21-13?,33-15+/t23-/m0/s1
InChIKeyUCCBULFJSLXZGZ-OPJYJHPISA-N
XLogP4.40
TPSA193.81 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139507
2-tert-butyl-N-[[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139811
tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 167534054
3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167620814
tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 167590977
3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167710846
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794
(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
CID 144863361
N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 167685380
N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
CID 118139320
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
CID 157087381
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 159234236

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 167673042) is (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1cc(-c2ccnc(NC(=CN)/C=N/C[C@H](NC(=O)OC(C)(C)C)C(=O)O)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is UCCBULFJSLXZGZ-OPJYJHPISA-N. The full InChI is InChI=1S/C31H40N8O5S/c1-18-12-19(8-9-20(18)14-35-25(40)24-17-36-27(45-24)30(2,3)4)22-10-11-34-28(38-22)37-21(13-32)15-33-16-23(26(41)42)39-29(43)44-31(5,6)7/h8-13,15,17,23H,14,16,32H2,1-7H3,(H,35,40)(H,39,43)(H,41,42)(H,34,37,38)/b21-13?,33-15+/t23-/m0/s1.
What are the key properties of (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 636.78 g/mol, XLogP of 4.40, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 167673042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).