(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C27H23N3O2 — CID 7094431

IUPAC(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)c1ccccc1
InChIInChI=1S/C27H23N3O2/c1-16(17-9-3-2-4-10-17)28-26(31)23-15-21-18-11-7-8-14-22(18)29-24(21)25-19-12-5-6-13-20(19)27(32)30(23)25/h2-14,16,23,25,29H,15H2,1H3,(H,28,31)/t16-,23+,25-/m1/s1
InChIKeySMBBHPVLMHSHPM-PWBHZWRTSA-N
MW421.50 g/mol
LogP4.52
Rot. Bonds3

About (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 7094431) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

Compound Name(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
PubChem CID7094431
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)c1ccccc1
InChIInChI=1S/C27H23N3O2/c1-16(17-9-3-2-4-10-17)28-26(31)23-15-21-18-11-7-8-14-22(18)29-24(21)25-19-12-5-6-13-20(19)27(32)30(23)25/h2-14,16,23,25,29H,15H2,1H3,(H,28,31)/t16-,23+,25-/m1/s1
InChIKeySMBBHPVLMHSHPM-PWBHZWRTSA-N
XLogP4.52
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide with MolForge

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Related Compounds

(2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 40825352
9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid
CID 3602824
N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4967937
(2R,11S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40826273
(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094983
3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid
CID 4839210
(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]butanoic acid
CID 95372786
(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2R,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]butanoic acid
CID 95373140
(2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 95374092
(2S,11S)-N-[(2S,3R)-1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40826243
(2R,11S)-N-[(2S,3R)-1-(butylamino)-3-methyl-1-oxopentan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40826403
(2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95373283

Frequently Asked Questions

What is the IUPAC name of (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The IUPAC name of (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 7094431) is (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.
What is the SMILES notation for (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The canonical SMILES for (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is C[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)c1ccccc1.
What is the InChIKey of (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The InChIKey is SMBBHPVLMHSHPM-PWBHZWRTSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-16(17-9-3-2-4-10-17)28-26(31)23-15-21-18-11-7-8-14-22(18)29-24(21)25-19-12-5-6-13-20(19)27(32)30(23)25/h2-14,16,23,25,29H,15H2,1H3,(H,28,31)/t16-,23+,25-/m1/s1.
What are the key properties of (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 7094431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).