tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C38H47N5O7 — CID 135480438

IUPACtert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESC#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C38H47N5O7/c1-10-19-43(31-17-13-25-20-30-28(21-27(25)31)34(46)41-23(3)40-30)26-14-11-24(12-15-26)33(45)42-29(36(48)50-38(7,8)9)16-18-32(44)39-22(2)35(47)49-37(4,5)6/h1,11-12,14-15,20-22,29,31H,13,16-19H2,2-9H3,(H,39,44)(H,42,45)(H,40,41,46)/t22-,29+,31?/m1/s1
InChIKeyWZRMYTDWUWBXTB-OUAKMWTMSA-N
MW685.82 g/mol
LogP4.43
Rot. Bonds11

About tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 135480438) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID135480438
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
IUPAC Nametert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESC#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C38H47N5O7/c1-10-19-43(31-17-13-25-20-30-28(21-27(25)31)34(46)41-23(3)40-30)26-14-11-24(12-15-26)33(45)42-29(36(48)50-38(7,8)9)16-18-32(44)39-22(2)35(47)49-37(4,5)6/h1,11-12,14-15,20-22,29,31H,13,16-19H2,2-9H3,(H,39,44)(H,42,45)(H,40,41,46)/t22-,29+,31?/m1/s1
InChIKeyWZRMYTDWUWBXTB-OUAKMWTMSA-N
XLogP4.43
TPSA159.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.82
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 135480438) is tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate is C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is WZRMYTDWUWBXTB-OUAKMWTMSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-10-19-43(31-17-13-25-20-30-28(21-27(25)31)34(46)41-23(3)40-30)26-14-11-24(12-15-26)33(45)42-29(36(48)50-38(7,8)9)16-18-32(44)39-22(2)35(47)49-37(4,5)6/h1,11-12,14-15,20-22,29,31H,13,16-19H2,2-9H3,(H,39,44)(H,42,45)(H,40,41,46)/t22-,29+,31?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 685.82 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 135480438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).