(1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide

C27H32N4O4 — CID 90231081

IUPAC(1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCC(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C27H32N4O4/c1-14-2-5-18(32)8-20(14)27-9-17-13-31(12-15-3-4-15)24(17)21(27)7-16-6-19(25(34)29-11-23(28)33)26(35)30-22(16)10-27/h2,5-6,8,15,17,21,24,32H,3-4,7,9-13H2,1H3,(H2,28,33)(H,29,34)(H,30,35)/t17?,21-,24+,27+/m0/s1
InChIKeyXDMLVVADUIYWAR-LNXCNXFYSA-N
MW476.58 g/mol
LogP1.37
Rot. Bonds6

About (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide

(1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide (PubChem CID 90231081) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide.

Molecular Properties

Compound Name(1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide
PubChem CID90231081
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCC(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C27H32N4O4/c1-14-2-5-18(32)8-20(14)27-9-17-13-31(12-15-3-4-15)24(17)21(27)7-16-6-19(25(34)29-11-23(28)33)26(35)30-22(16)10-27/h2,5-6,8,15,17,21,24,32H,3-4,7,9-13H2,1H3,(H2,28,33)(H,29,34)(H,30,35)/t17?,21-,24+,27+/m0/s1
InChIKeyXDMLVVADUIYWAR-LNXCNXFYSA-N
XLogP1.37
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide with MolForge

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Related Compounds

(1R,10S,11R)-12-(2-fluoroethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231120
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231336
N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide
CID 126489606
(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 90231070
(1S,10R,11S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-carboxamide
CID 90231071
(1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231077
(1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231078
(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 90231082
(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-carboxamide
CID 90231086
(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231090
(1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231094
(1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231096

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide?
The IUPAC name of (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide (CID 90231081) is (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide.
What is the SMILES notation for (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide?
The canonical SMILES for (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCC(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide?
The InChIKey is XDMLVVADUIYWAR-LNXCNXFYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-14-2-5-18(32)8-20(14)27-9-17-13-31(12-15-3-4-15)24(17)21(27)7-16-6-19(25(34)29-11-23(28)33)26(35)30-22(16)10-27/h2,5-6,8,15,17,21,24,32H,3-4,7,9-13H2,1H3,(H2,28,33)(H,29,34)(H,30,35)/t17?,21-,24+,27+/m0/s1.
What are the key properties of (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide?
(1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-N-(2-amino-2-oxoethyl)-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-carboxamide is sourced from PubChem (CID 90231081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).