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

C35H49N5O7 — CID 91319960

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C35H49N5O7/c1-34(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/h7-10,13-15,24-28,41H,4-6,11-12,16-22H2,1-3H3,(H,36,42)(H,37,46)(H,38,43)/t24-,25-,26+,27+,28+,35-/m1/s1
InChIKeyBDWCPOHVXPRPRH-UTISVRPVSA-N
MW651.81 g/mol
LogP2.54
Rot. Bonds5

About 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

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 (PubChem CID 91319960) has the molecular formula C35H49N5O7 and a molecular weight of 651.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID91319960
Molecular FormulaC35H49N5O7
Molecular Weight651.81 g/mol
Exact Mass651.36
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C35H49N5O7/c1-34(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/h7-10,13-15,24-28,41H,4-6,11-12,16-22H2,1-3H3,(H,36,42)(H,37,46)(H,38,43)/t24-,25-,26+,27+,28+,35-/m1/s1
InChIKeyBDWCPOHVXPRPRH-UTISVRPVSA-N
XLogP2.54
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.81
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
(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
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
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
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
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
(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
tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90970316
(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,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
tert-butyl N-[(1S,4R,7Z,14S,18R)-4-acetyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59167823
tert-butyl N-[(4R,6S,14S)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90777549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is BDWCPOHVXPRPRH-UTISVRPVSA-N. The full InChI is InChI=1S/C35H49N5O7/c1-34(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/h7-10,13-15,24-28,41H,4-6,11-12,16-22H2,1-3H3,(H,36,42)(H,37,46)(H,38,43)/t24-,25-,26+,27+,28+,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 651.81 g/mol, XLogP of 2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91319960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).