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

C33H45N5O7 — CID 143117402

IUPAC(1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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\C2CC2(C(=O)O)NC(=O)[C@@H]2C[C@@H](NC(=O)N3CCCc4ccccc43)CN2C1=O
InChIInChI=1S/C33H45N5O7/c1-32(2,3)45-31(44)35-24-15-8-6-4-5-7-14-22-19-33(22,29(41)42)36-27(39)26-18-23(20-38(26)28(24)40)34-30(43)37-17-11-13-21-12-9-10-16-25(21)37/h7,9-10,12,14,16,22-24,26H,4-6,8,11,13,15,17-20H2,1-3H3,(H,34,43)(H,35,44)(H,36,39)(H,41,42)/b14-7-/t22?,23-,24+,26+,33?/m1/s1
InChIKeyAJKKEUIYCHCINE-FEUQFEFLSA-N
MW623.75 g/mol
LogP3.49
Rot. Bonds3

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

(1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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 143117402) has the molecular formula C33H45N5O7 and a molecular weight of 623.75 g/mol. Its IUPAC name is (1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID143117402
Molecular FormulaC33H45N5O7
Molecular Weight623.75 g/mol
Exact Mass623.33
IUPAC Name(1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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\C2CC2(C(=O)O)NC(=O)[C@@H]2C[C@@H](NC(=O)N3CCCc4ccccc43)CN2C1=O
InChIInChI=1S/C33H45N5O7/c1-32(2,3)45-31(44)35-24-15-8-6-4-5-7-14-22-19-33(22,29(41)42)36-27(39)26-18-23(20-38(26)28(24)40)34-30(43)37-17-11-13-21-12-9-10-16-25(21)37/h7,9-10,12,14,16,22-24,26H,4-6,8,11,13,15,17-20H2,1-3H3,(H,34,43)(H,35,44)(H,36,39)(H,41,42)/b14-7-/t22?,23-,24+,26+,33?/m1/s1
InChIKeyAJKKEUIYCHCINE-FEUQFEFLSA-N
XLogP3.49
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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

(1S,4R,6S,7Z,14S,18R)-18-(2,3-dihydro-1H-indene-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70973777
(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
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68792214
(1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68857464
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-phenylmethoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91491807
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-pyridin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90790208
(1S,4R,7Z,14R,18R)-18-(fluoren-9-ylideneamino)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 42598594
(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
(1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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 70965303
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,7Z,14S,18R)-18-benzamido-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949787

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 143117402) is (1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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\C2CC2(C(=O)O)NC(=O)[C@@H]2C[C@@H](NC(=O)N3CCCc4ccccc43)CN2C1=O.
What is the InChIKey of (1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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 AJKKEUIYCHCINE-FEUQFEFLSA-N. The full InChI is InChI=1S/C33H45N5O7/c1-32(2,3)45-31(44)35-24-15-8-6-4-5-7-14-22-19-33(22,29(41)42)36-27(39)26-18-23(20-38(26)28(24)40)34-30(43)37-17-11-13-21-12-9-10-16-25(21)37/h7,9-10,12,14,16,22-24,26H,4-6,8,11,13,15,17-20H2,1-3H3,(H,34,43)(H,35,44)(H,36,39)(H,41,42)/b14-7-/t22?,23-,24+,26+,33?/m1/s1.
What are the key properties of (1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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 623.75 g/mol, XLogP of 3.49, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-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 143117402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).