(3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide

C31H44N4O6 — CID 11519786

IUPAC(3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide
SMILESCCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(N)=O
InChIInChI=1S/C31H44N4O6/c1-2-10-24(28(37)29(32)38)33-30(39)25-18-21-14-15-23-17-22(21)19-35(25)31(40)27(20-11-6-5-7-12-20)34-26(36)13-8-3-4-9-16-41-23/h14-15,17,20,24-25,27H,2-13,16,18-19H2,1H3,(H2,32,38)(H,33,39)(H,34,36)/t24?,25-,27-/m0/s1
InChIKeyHFNOJRNMQBCLBR-XICMLOBYSA-N
MW568.72 g/mol
LogP2.69
Rot. Bonds7

About (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide

(3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide (PubChem CID 11519786) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide.

Molecular Properties

Compound Name(3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide
PubChem CID11519786
Molecular FormulaC31H44N4O6
Molecular Weight568.72 g/mol
Exact Mass568.33
IUPAC Name(3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide
SMILESCCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(N)=O
InChIInChI=1S/C31H44N4O6/c1-2-10-24(28(37)29(32)38)33-30(39)25-18-21-14-15-23-17-22(21)19-35(25)31(40)27(20-11-6-5-7-12-20)34-26(36)13-8-3-4-9-16-41-23/h14-15,17,20,24-25,27H,2-13,16,18-19H2,1H3,(H2,32,38)(H,33,39)(H,34,36)/t24?,25-,27-/m0/s1
InChIKeyHFNOJRNMQBCLBR-XICMLOBYSA-N
XLogP2.69
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide with MolForge

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Related Compounds

PD-173212
CID 9916734
1,4,9-Triazaspiro(5.5)undecane-2,5-dione, 1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydro-1,4-benzodioxin-6-yl)methyl)-
CID 491774
Tetrahydroisoquinoline-based macrocyclic inhibitor 21
CID 11535163
(3s,8ar)-N-((R)-Chroman-4-Yl)-2-((S)-2-Cyclohexyl-2-((S)-2-(Methylamino)propanamido)acetyl)octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide
CID 50913340
(3s,8ar)-2-[(2s)-2-Cyclohexyl-2-{[(2s)-2-(Methylamino)butanoyl]amino}acetyl]-N-[(4r)-3,4-Dihydro-2h-Chromen-4-Yl]octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide
CID 66972432
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11306502
(2S)-2-amino-3-(2,6-dimethyl-4-phenylmethoxyphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 11755206
[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20600693
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(4-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888476
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44596973
(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44596974
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44597073

Frequently Asked Questions

What is the IUPAC name of (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide?
The IUPAC name of (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide (CID 11519786) is (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide.
What is the SMILES notation for (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide?
The canonical SMILES for (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide is CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(N)=O.
What is the InChIKey of (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide?
The InChIKey is HFNOJRNMQBCLBR-XICMLOBYSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-2-10-24(28(37)29(32)38)33-30(39)25-18-21-14-15-23-17-22(21)19-35(25)31(40)27(20-11-6-5-7-12-20)34-26(36)13-8-3-4-9-16-41-23/h14-15,17,20,24-25,27H,2-13,16,18-19H2,1H3,(H2,32,38)(H,33,39)(H,34,36)/t24?,25-,27-/m0/s1.
What are the key properties of (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide?
(3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,18S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide is sourced from PubChem (CID 11519786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).