(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C23H35N3O7 — CID 58798741

IUPAC(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C23H35N3O7/c1-22(2,3)33-21(32)24-16-10-8-6-4-5-7-9-14-12-23(14,20(30)31)25-18(28)17-11-15(27)13-26(17)19(16)29/h7,9,14-17,27H,4-6,8,10-13H2,1-3H3,(H,24,32)(H,25,28)(H,30,31)/b9-7-/t14-,15-,16+,17+,23-/m1/s1
InChIKeyXUTGCAPAJCJYDA-MHAFPUASSA-N
MW465.55 g/mol
LogP1.32
Rot. Bonds2

About (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58798741) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID58798741
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C23H35N3O7/c1-22(2,3)33-21(32)24-16-10-8-6-4-5-7-9-14-12-23(14,20(30)31)25-18(28)17-11-15(27)13-26(17)19(16)29/h7,9,14-17,27H,4-6,8,10-13H2,1-3H3,(H,24,32)(H,25,28)(H,30,31)/b9-7-/t14-,15-,16+,17+,23-/m1/s1
InChIKeyXUTGCAPAJCJYDA-MHAFPUASSA-N
XLogP1.32
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl ((2R,6S,13aS,14aR,16aS,Z)-14a-((cyclopropylsulfonyl)carbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl)carbamate
CID 58798563
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-carbamoyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 76314426
Cavinafungin A
CID 122177446
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoate
CID 5273294
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoate
CID 5273295
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(pyrrolidine-1-carbonyloxy)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 76317990
[(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate
CID 163066296
Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-5,16-dioxo-
CID 6478434
tert-butyl N-[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 86573889
1-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[(1S,2S)-1-methoxycarbonyl-2-methyl-butyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 15958703
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15984028

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58798741) is (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is XUTGCAPAJCJYDA-MHAFPUASSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-22(2,3)33-21(32)24-16-10-8-6-4-5-7-9-14-12-23(14,20(30)31)25-18(28)17-11-15(27)13-26(17)19(16)29/h7,9,14-17,27H,4-6,8,10-13H2,1-3H3,(H,24,32)(H,25,28)(H,30,31)/b9-7-/t14-,15-,16+,17+,23-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 1.32, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58798741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).