(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

C28H30N4O3 — CID 40826273

IUPAC(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
SMILESC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1
InChIInChI=1S/C28H30N4O3/c1-16(26(33)30-17-9-3-2-4-10-17)29-27(34)23-15-21-18-11-7-8-14-22(18)31-24(21)25-19-12-5-6-13-20(19)28(35)32(23)25/h5-8,11-14,16-17,23,25,31H,2-4,9-10,15H2,1H3,(H,29,34)(H,30,33)/t16-,23-,25+/m0/s1
InChIKeyAZTUDTFBUFNIOQ-GVHPLLPZSA-N
MW470.57 g/mol
LogP3.59
Rot. Bonds4

About (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

(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 (PubChem CID 40826273) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40826273
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1
InChIInChI=1S/C28H30N4O3/c1-16(26(33)30-17-9-3-2-4-10-17)29-27(34)23-15-21-18-11-7-8-14-22(18)31-24(21)25-19-12-5-6-13-20(19)28(35)32(23)25/h5-8,11-14,16-17,23,25,31H,2-4,9-10,15H2,1H3,(H,29,34)(H,30,33)/t16-,23-,25+/m0/s1
InChIKeyAZTUDTFBUFNIOQ-GVHPLLPZSA-N
XLogP3.59
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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)-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
(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
(2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-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 95373586
(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
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
(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,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
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
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is AZTUDTFBUFNIOQ-GVHPLLPZSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-16(26(33)30-17-9-3-2-4-10-17)29-27(34)23-15-21-18-11-7-8-14-22(18)31-24(21)25-19-12-5-6-13-20(19)28(35)32(23)25/h5-8,11-14,16-17,23,25,31H,2-4,9-10,15H2,1H3,(H,29,34)(H,30,33)/t16-,23-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.57 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40826273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).