(2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide

C30H36N4O4 — CID 90231290

IUPAC(2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCC[C@H]4C(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C30H36N4O4/c1-16-4-7-20(35)11-22(16)30-12-19-15-33(14-17-5-6-17)26(19)23(30)10-18-9-21(28(37)32-24(18)13-30)29(38)34-8-2-3-25(34)27(31)36/h4,7,9,11,17,19,23,25-26,35H,2-3,5-6,8,10,12-15H2,1H3,(H2,31,36)(H,32,37)/t19?,23-,25-,26+,30+/m0/s1
InChIKeyKAKBBWQZTBKTLL-CFFCNXFCSA-N
MW516.64 g/mol
LogP2.25
Rot. Bonds5

About (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 90231290) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
PubChem CID90231290
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name(2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCC[C@H]4C(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C30H36N4O4/c1-16-4-7-20(35)11-22(16)30-12-19-15-33(14-17-5-6-17)26(19)23(30)10-18-9-21(28(37)32-24(18)13-30)29(38)34-8-2-3-25(34)27(31)36/h4,7,9,11,17,19,23,25-26,35H,2-3,5-6,8,10,12-15H2,1H3,(H2,31,36)(H,32,37)/t19?,23-,25-,26+,30+/m0/s1
InChIKeyKAKBBWQZTBKTLL-CFFCNXFCSA-N
XLogP2.25
TPSA119.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide (CID 90231290) is (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCC[C@H]4C(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is KAKBBWQZTBKTLL-CFFCNXFCSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-16-4-7-20(35)11-22(16)30-12-19-15-33(14-17-5-6-17)26(19)23(30)10-18-9-21(28(37)32-24(18)13-30)29(38)34-8-2-3-25(34)27(31)36/h4,7,9,11,17,19,23,25-26,35H,2-3,5-6,8,10,12-15H2,1H3,(H2,31,36)(H,32,37)/t19?,23-,25-,26+,30+/m0/s1.
What are the key properties of (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90231290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).