(1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid

C31H39ClN4O7 — CID 123729188

IUPAC(1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@]3(CC(c4cccc(Cl)c4)=NO3)CN2C1=O
InChIInChI=1S/C31H39ClN4O7/c1-29(2,3)42-28(41)33-22-13-8-6-4-5-7-11-20-15-31(20,27(39)40)34-25(37)24-17-30(18-36(24)26(22)38)16-23(35-43-30)19-10-9-12-21(32)14-19/h7,9-12,14,20,22,24H,4-6,8,13,15-18H2,1-3H3,(H,33,41)(H,34,37)(H,39,40)/t20-,22-,24+,30+,31-/m1/s1
InChIKeyTZRZQGYHEMEZCM-UFWBDUHGSA-N
MW615.13 g/mol
LogP4.18
Rot. Bonds3

About (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid

(1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid (PubChem CID 123729188) has the molecular formula C31H39ClN4O7 and a molecular weight of 615.13 g/mol. Its IUPAC name is (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid
PubChem CID123729188
Molecular FormulaC31H39ClN4O7
Molecular Weight615.13 g/mol
Exact Mass614.25
IUPAC Name(1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@]3(CC(c4cccc(Cl)c4)=NO3)CN2C1=O
InChIInChI=1S/C31H39ClN4O7/c1-29(2,3)42-28(41)33-22-13-8-6-4-5-7-11-20-15-31(20,27(39)40)34-25(37)24-17-30(18-36(24)26(22)38)16-23(35-43-30)19-10-9-12-21(32)14-19/h7,9-12,14,20,22,24H,4-6,8,13,15-18H2,1-3H3,(H,33,41)(H,34,37)(H,39,40)/t20-,22-,24+,30+,31-/m1/s1
InChIKeyTZRZQGYHEMEZCM-UFWBDUHGSA-N
XLogP4.18
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.13
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid with MolForge

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Related Compounds

methyl (1S,4R,6S,14S,18S)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate
CID 91227861
tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate
CID 58331664
(7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid
CID 143418899
methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate
CID 143418706
(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70959939
(4R,6S,7Z,14S,18R)-18-butylsulfanyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylphenyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 118619929
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
(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
18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 67329833
tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90975849
(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70215246
(1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90693635

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid (CID 123729188) is (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@]3(CC(c4cccc(Cl)c4)=NO3)CN2C1=O.
What is the InChIKey of (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid?
The InChIKey is TZRZQGYHEMEZCM-UFWBDUHGSA-N. The full InChI is InChI=1S/C31H39ClN4O7/c1-29(2,3)42-28(41)33-22-13-8-6-4-5-7-11-20-15-31(20,27(39)40)34-25(37)24-17-30(18-36(24)26(22)38)16-23(35-43-30)19-10-9-12-21(32)14-19/h7,9-12,14,20,22,24H,4-6,8,13,15-18H2,1-3H3,(H,33,41)(H,34,37)(H,39,40)/t20-,22-,24+,30+,31-/m1/s1.
What are the key properties of (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid?
(1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid has a molecular weight of 615.13 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid is sourced from PubChem (CID 123729188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).