tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate

C25H43N3O6 — CID 143025331

IUPACtert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
SMILESCC(C)[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)COCCCCCCC[C@@H](C=O)NC(=O)[C@H]12
InChIInChI=1S/C25H43N3O6/c1-17(2)19-12-13-28-21(19)22(30)26-18(15-29)11-9-7-6-8-10-14-33-16-20(23(28)31)27-24(32)34-25(3,4)5/h15,17-21H,6-14,16H2,1-5H3,(H,26,30)(H,27,32)/t18-,19+,20-,21-/m0/s1
InChIKeyOMFYQWLGQBMNAT-WOZUAGRISA-N
MW481.63 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate

tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate (PubChem CID 143025331) has the molecular formula C25H43N3O6 and a molecular weight of 481.63 g/mol. Its IUPAC name is tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
PubChem CID143025331
Molecular FormulaC25H43N3O6
Molecular Weight481.63 g/mol
Exact Mass481.32
IUPAC Nametert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
SMILESCC(C)[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)COCCCCCCC[C@@H](C=O)NC(=O)[C@H]12
InChIInChI=1S/C25H43N3O6/c1-17(2)19-12-13-28-21(19)22(30)26-18(15-29)11-9-7-6-8-10-14-33-16-20(23(28)31)27-24(32)34-25(3,4)5/h15,17-21H,6-14,16H2,1-5H3,(H,26,30)(H,27,32)/t18-,19+,20-,21-/m0/s1
InChIKeyOMFYQWLGQBMNAT-WOZUAGRISA-N
XLogP2.81
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;tert-butyl N-[(3S,13S,16S,17R,19S)-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 159731760
tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 88971959
tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate
CID 163473039
tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate
CID 158389023
tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 70298914
tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate
CID 70335686
tert-butyl N-[(3S,13S,16S,18S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18-(2-methylbut-3-yn-2-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 143801113
methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate
CID 143025123
methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate
CID 147633108
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
[(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid
CID 24812753
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate (CID 143025331) is tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate is CC(C)[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)COCCCCCCC[C@@H](C=O)NC(=O)[C@H]12.
What is the InChIKey of tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?
The InChIKey is OMFYQWLGQBMNAT-WOZUAGRISA-N. The full InChI is InChI=1S/C25H43N3O6/c1-17(2)19-12-13-28-21(19)22(30)26-18(15-29)11-9-7-6-8-10-14-33-16-20(23(28)31)27-24(32)34-25(3,4)5/h15,17-21H,6-14,16H2,1-5H3,(H,26,30)(H,27,32)/t18-,19+,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?
tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate has a molecular weight of 481.63 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate is sourced from PubChem (CID 143025331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).