(1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C33H44N4O9 — CID 143037633

IUPAC(1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESO=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)O[C@H]1CCOC1
InChIInChI=1S/C33H44N4O9/c38-28-27-16-25(46-32(43)36-14-12-21-8-6-7-9-22(21)18-36)19-37(27)29(39)26(34-31(42)45-24-13-15-44-20-24)11-5-3-1-2-4-10-23-17-33(23,35-28)30(40)41/h6-9,23-27H,1-5,10-20H2,(H,34,42)(H,35,38)(H,40,41)/t23-,24+,25-,26+,27+,33-/m1/s1
InChIKeyBQBXBSSEXJZWGV-MQJLFVQGSA-N
MW640.73 g/mol
LogP2.74
Rot. Bonds4

About (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 143037633) has the molecular formula C33H44N4O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
PubChem CID143037633
Molecular FormulaC33H44N4O9
Molecular Weight640.73 g/mol
Exact Mass640.31
IUPAC Name(1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESO=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)O[C@H]1CCOC1
InChIInChI=1S/C33H44N4O9/c38-28-27-16-25(46-32(43)36-14-12-21-8-6-7-9-22(21)18-36)19-37(27)29(39)26(34-31(42)45-24-13-15-44-20-24)11-5-3-1-2-4-10-23-17-33(23,35-28)30(40)41/h6-9,23-27H,1-5,10-20H2,(H,34,42)(H,35,38)(H,40,41)/t23-,24+,25-,26+,27+,33-/m1/s1
InChIKeyBQBXBSSEXJZWGV-MQJLFVQGSA-N
XLogP2.74
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70331281
(1S,4R,6R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 143037681
[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
CID 163820511
(1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68859296
(1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91298043
(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-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68859320
(1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68858000
(1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68860483
[(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91308103
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate
CID 89205307
[(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91271416

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 143037633) is (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is O=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)O[C@H]1CCOC1.
What is the InChIKey of (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The InChIKey is BQBXBSSEXJZWGV-MQJLFVQGSA-N. The full InChI is InChI=1S/C33H44N4O9/c38-28-27-16-25(46-32(43)36-14-12-21-8-6-7-9-22(21)18-36)19-37(27)29(39)26(34-31(42)45-24-13-15-44-20-24)11-5-3-1-2-4-10-23-17-33(23,35-28)30(40)41/h6-9,23-27H,1-5,10-20H2,(H,34,42)(H,35,38)(H,40,41)/t23-,24+,25-,26+,27+,33-/m1/s1.
What are the key properties of (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
(1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 640.73 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 143037633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).