(3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide

C29H38N4O5 — CID 90231402

IUPAC(3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide
SMILESCc1ccc(O)cc1[C@]1(C)Cc2[nH]c(=O)c(C(=O)N[C@@H](C)C(N)=O)cc2C[C@@H](O)[C@H]2C(CN2CC2CC2)C1
InChIInChI=1S/C29H38N4O5/c1-15-4-7-20(34)10-22(15)29(3)11-19-14-33(13-17-5-6-17)25(19)24(35)9-18-8-21(28(38)32-23(18)12-29)27(37)31-16(2)26(30)36/h4,7-8,10,16-17,19,24-25,34-35H,5-6,9,11-14H2,1-3H3,(H2,30,36)(H,31,37)(H,32,38)/t16-,19?,24+,25+,29-/m0/s1
InChIKeyCOQDENKMAFCQOY-SCYQJAFDSA-N
MW522.65 g/mol
LogP1.51
Rot. Bonds6

About (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide

(3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide (PubChem CID 90231402) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide.

Molecular Properties

Compound Name(3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide
PubChem CID90231402
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name(3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide
SMILESCc1ccc(O)cc1[C@]1(C)Cc2[nH]c(=O)c(C(=O)N[C@@H](C)C(N)=O)cc2C[C@@H](O)[C@H]2C(CN2CC2CC2)C1
InChIInChI=1S/C29H38N4O5/c1-15-4-7-20(34)10-22(15)29(3)11-19-14-33(13-17-5-6-17)25(19)24(35)9-18-8-21(28(38)32-23(18)12-29)27(37)31-16(2)26(30)36/h4,7-8,10,16-17,19,24-25,34-35H,5-6,9,11-14H2,1-3H3,(H2,30,36)(H,31,37)(H,32,38)/t16-,19?,24+,25+,29-/m0/s1
InChIKeyCOQDENKMAFCQOY-SCYQJAFDSA-N
XLogP1.51
TPSA148.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide with MolForge

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 123170541
N-(1-amino-4-methyl-1-oxopentan-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;ethane
CID 144643688
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-5a,6-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 144643576
(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 163423222
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-carboxylic acid
CID 123217052
7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-N-(1-phenylpropan-2-yl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;formamide
CID 144643714
(2S)-2-[[(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 90231069
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 126489720
N-benzyl-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;ethane
CID 144643632
(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 144643692
(2S)-1-[(1R,11R)-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-carbonyl]pyrrolidine-2-carboxamide
CID 163415998

Frequently Asked Questions

What is the IUPAC name of (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide?
The IUPAC name of (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide (CID 90231402) is (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide.
What is the SMILES notation for (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide?
The canonical SMILES for (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide is Cc1ccc(O)cc1[C@]1(C)Cc2[nH]c(=O)c(C(=O)N[C@@H](C)C(N)=O)cc2C[C@@H](O)[C@H]2C(CN2CC2CC2)C1.
What is the InChIKey of (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide?
The InChIKey is COQDENKMAFCQOY-SCYQJAFDSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-15-4-7-20(34)10-22(15)29(3)11-19-14-33(13-17-5-6-17)25(19)24(35)9-18-8-21(28(38)32-23(18)12-29)27(37)31-16(2)26(30)36/h4,7-8,10,16-17,19,24-25,34-35H,5-6,9,11-14H2,1-3H3,(H2,30,36)(H,31,37)(H,32,38)/t16-,19?,24+,25+,29-/m0/s1.
What are the key properties of (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide?
(3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 1.51, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,9S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(cyclopropylmethyl)-3-hydroxy-9-(5-hydroxy-2-methylphenyl)-9-methyl-13-oxo-5,12-diazatricyclo[9.4.0.04,7]pentadeca-1(11),14-diene-14-carboxamide is sourced from PubChem (CID 90231402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).