[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride

C76H109ClN12O16 — CID 160911701

IUPAC[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CN(C)C(=O)Cl.CN(C)C(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)N4CCC[C@H]4C(=O)NCc4ccccc4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C38H54N6O8.C35H49N5O7.C3H6ClNO/c1-37(2,3)52-35(49)40-28-18-13-8-6-7-12-17-26-22-38(26,41-32(46)30-21-27(24-44(30)33(28)47)51-36(50)42(4)5)34(48)43-20-14-19-29(43)31(45)39-23-25-15-10-9-11-16-25;1-34(2,3)47-33(46)37-26-16-11-6-4-5-10-15-24-20-35(24,38-30(43)28-19-25(41)22-40(28)31(26)44)32(45)39-18-12-17-27(39)29(42)36-21-23-13-8-7-9-14-23;1-5(2)3(4)6/h9-12,15-17,26-30H,6-8,13-14,18-24H2,1-5H3,(H,39,45)(H,40,49)(H,41,46);7-10,13-15,24-28,41H,4-6,11-12,16-22H2,1-3H3,(H,36,42)(H,37,46)(H,38,43);1-2H3/b17-12-;15-10-;/t26-,27-,28+,29+,30+,38-;24-,25-,26+,27+,28+,35-;/m11./s1
InChIKeySQWIDUJHWNECCV-LXKDRISESA-N
MW1482.23 g/mol
LogP6.70
Rot. Bonds11

About [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride

[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride (PubChem CID 160911701) has the molecular formula C76H109ClN12O16 and a molecular weight of 1482.23 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride
PubChem CID160911701
Molecular FormulaC76H109ClN12O16
Molecular Weight1482.23 g/mol
Exact Mass1480.78
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CN(C)C(=O)Cl.CN(C)C(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)N4CCC[C@H]4C(=O)NCc4ccccc4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C38H54N6O8.C35H49N5O7.C3H6ClNO/c1-37(2,3)52-35(49)40-28-18-13-8-6-7-12-17-26-22-38(26,41-32(46)30-21-27(24-44(30)33(28)47)51-36(50)42(4)5)34(48)43-20-14-19-29(43)31(45)39-23-25-15-10-9-11-16-25;1-34(2,3)47-33(46)37-26-16-11-6-4-5-10-15-24-20-35(24,38-30(43)28-19-25(41)22-40(28)31(26)44)32(45)39-18-12-17-27(39)29(42)36-21-23-13-8-7-9-14-23;1-5(2)3(4)6/h9-12,15-17,26-30H,6-8,13-14,18-24H2,1-5H3,(H,39,45)(H,40,49)(H,41,46);7-10,13-15,24-28,41H,4-6,11-12,16-22H2,1-3H3,(H,36,42)(H,37,46)(H,38,43);1-2H3/b17-12-;15-10-;/t26-,27-,28+,29+,30+,38-;24-,25-,26+,27+,28+,35-;/m11./s1
InChIKeySQWIDUJHWNECCV-LXKDRISESA-N
XLogP6.70
TPSA344.38 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001482.23
LogP ≤ 56.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91319960
(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
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70217104
methyl 18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68617496
(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,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
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,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-carboxylate
CID 68789818
(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,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,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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride?
The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride (CID 160911701) is [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride.
What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride?
The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CN(C)C(=O)Cl.CN(C)C(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)N4CCC[C@H]4C(=O)NCc4ccccc4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride?
The InChIKey is SQWIDUJHWNECCV-LXKDRISESA-N. The full InChI is InChI=1S/C38H54N6O8.C35H49N5O7.C3H6ClNO/c1-37(2,3)52-35(49)40-28-18-13-8-6-7-12-17-26-22-38(26,41-32(46)30-21-27(24-44(30)33(28)47)51-36(50)42(4)5)34(48)43-20-14-19-29(43)31(45)39-23-25-15-10-9-11-16-25;1-34(2,3)47-33(46)37-26-16-11-6-4-5-10-15-24-20-35(24,38-30(43)28-19-25(41)22-40(28)31(26)44)32(45)39-18-12-17-27(39)29(42)36-21-23-13-8-7-9-14-23;1-5(2)3(4)6/h9-12,15-17,26-30H,6-8,13-14,18-24H2,1-5H3,(H,39,45)(H,40,49)(H,41,46);7-10,13-15,24-28,41H,4-6,11-12,16-22H2,1-3H3,(H,36,42)(H,37,46)(H,38,43);1-2H3/b17-12-;15-10-;/t26-,27-,28+,29+,30+,38-;24-,25-,26+,27+,28+,35-;/m11./s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride?
[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride has a molecular weight of 1482.23 g/mol, XLogP of 6.70, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;N,N-dimethylcarbamoyl chloride is sourced from PubChem (CID 160911701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).