(14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid

C25H38N2O5 — CID 142093313

IUPAC(14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid
SMILESCC12C=CC=C(C[C@@H](C(=O)O)NC(=O)C(C3CCCCC3)NC(=O)CCCCCCO1)C2
InChIInChI=1S/C25H38N2O5/c1-25-14-9-10-18(17-25)16-20(24(30)31)26-23(29)22(19-11-5-4-6-12-19)27-21(28)13-7-2-3-8-15-32-25/h9-10,14,19-20,22H,2-8,11-13,15-17H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t20-,22?,25?/m0/s1
InChIKeyHTIDHEYQEJZMQH-QCVKPBSVSA-N
MW446.59 g/mol
LogP3.64
Rot. Bonds2

About (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid

(14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid (PubChem CID 142093313) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid.

Molecular Properties

Compound Name(14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid
PubChem CID142093313
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name(14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid
SMILESCC12C=CC=C(C[C@@H](C(=O)O)NC(=O)C(C3CCCCC3)NC(=O)CCCCCCO1)C2
InChIInChI=1S/C25H38N2O5/c1-25-14-9-10-18(17-25)16-20(24(30)31)26-23(29)22(19-11-5-4-6-12-19)27-21(28)13-7-2-3-8-15-32-25/h9-10,14,19-20,22H,2-8,11-13,15-17H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t20-,22?,25?/m0/s1
InChIKeyHTIDHEYQEJZMQH-QCVKPBSVSA-N
XLogP3.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid with MolForge

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Related Compounds

(9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid
CID 15975425
ethane;6-oxopiperidine-2-carboxylic acid
CID 143229288
2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 10211474
butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 6482648
(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 6482240
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 152977784
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070
2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 142093337

Frequently Asked Questions

What is the IUPAC name of (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid?
The IUPAC name of (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid (CID 142093313) is (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid.
What is the SMILES notation for (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid?
The canonical SMILES for (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid is CC12C=CC=C(C[C@@H](C(=O)O)NC(=O)C(C3CCCCC3)NC(=O)CCCCCCO1)C2.
What is the InChIKey of (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid?
The InChIKey is HTIDHEYQEJZMQH-QCVKPBSVSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-25-14-9-10-18(17-25)16-20(24(30)31)26-23(29)22(19-11-5-4-6-12-19)27-21(28)13-7-2-3-8-15-32-25/h9-10,14,19-20,22H,2-8,11-13,15-17H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t20-,22?,25?/m0/s1.
What are the key properties of (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid?
(14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid has a molecular weight of 446.59 g/mol, XLogP of 3.64, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-11-cyclohexyl-1-methyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-16,18-diene-14-carboxylic acid is sourced from PubChem (CID 142093313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).