(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

C33H47N5O7 — CID 143037681

IUPAC(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
SMILESCC(C)(C)NC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O
InChIInChI=1S/C33H47N5O7/c1-32(2,3)36-30(43)34-25-14-8-6-4-5-7-13-23-18-33(23,29(41)42)35-27(39)26-17-24(20-38(26)28(25)40)45-31(44)37-16-15-21-11-9-10-12-22(21)19-37/h9-12,23-26H,4-8,13-20H2,1-3H3,(H,35,39)(H,41,42)(H2,34,36,43)/t23-,24-,25+,26+,33-/m1/s1
InChIKeyOBPUZZNBKIYVSA-YGMNAXNWSA-N
MW625.77 g/mol
LogP3.32
Rot. Bonds3

About (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

(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 (PubChem CID 143037681) has the molecular formula C33H47N5O7 and a molecular weight of 625.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143037681
Molecular FormulaC33H47N5O7
Molecular Weight625.77 g/mol
Exact Mass625.35
IUPAC Name(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
SMILESCC(C)(C)NC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O
InChIInChI=1S/C33H47N5O7/c1-32(2,3)36-30(43)34-25-14-8-6-4-5-7-13-23-18-33(23,29(41)42)35-27(39)26-17-24(20-38(26)28(25)40)45-31(44)37-16-15-21-11-9-10-12-22(21)19-37/h9-12,23-26H,4-8,13-20H2,1-3H3,(H,35,39)(H,41,42)(H2,34,36,43)/t23-,24-,25+,26+,33-/m1/s1
InChIKeyOBPUZZNBKIYVSA-YGMNAXNWSA-N
XLogP3.32
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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,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-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91340351
(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,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 154560125
ethyl (1S,4R,6S,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-carboxylate
CID 68858904
methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 70988833
[(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,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)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 68859431
[14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 68972731

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)NC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O.
What is the InChIKey of (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?
The InChIKey is OBPUZZNBKIYVSA-YGMNAXNWSA-N. The full InChI is InChI=1S/C33H47N5O7/c1-32(2,3)36-30(43)34-25-14-8-6-4-5-7-13-23-18-33(23,29(41)42)35-27(39)26-17-24(20-38(26)28(25)40)45-31(44)37-16-15-21-11-9-10-12-22(21)19-37/h9-12,23-26H,4-8,13-20H2,1-3H3,(H,35,39)(H,41,42)(H2,34,36,43)/t23-,24-,25+,26+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 625.77 g/mol, XLogP of 3.32, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143037681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).