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

C31H48N4O7 — CID 143801113

IUPACtert-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
SMILESC#CC(C)(C)[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)C(=O)NC3CC3)CCCCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C31H48N4O7/c1-7-31(5,6)20-17-24-26(37)33-22(25(36)27(38)32-21-14-15-21)13-11-9-8-10-12-16-41-19-23(28(39)35(24)18-20)34-29(40)42-30(2,3)4/h1,20-24H,8-19H2,2-6H3,(H,32,38)(H,33,37)(H,34,40)/t20-,22+,23+,24+/m1/s1
InChIKeyZJSZYDINFJJMIW-KAMZKSLDSA-N
MW588.75 g/mol
LogP2.46
Rot. Bonds5

About 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

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 (PubChem CID 143801113) has the molecular formula C31H48N4O7 and a molecular weight of 588.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143801113
Molecular FormulaC31H48N4O7
Molecular Weight588.75 g/mol
Exact Mass588.35
IUPAC Nametert-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
SMILESC#CC(C)(C)[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)C(=O)NC3CC3)CCCCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C31H48N4O7/c1-7-31(5,6)20-17-24-26(37)33-22(25(36)27(38)32-21-14-15-21)13-11-9-8-10-12-16-41-19-23(28(39)35(24)18-20)34-29(40)42-30(2,3)4/h1,20-24H,8-19H2,2-6H3,(H,32,38)(H,33,37)(H,34,40)/t20-,22+,23+,24+/m1/s1
InChIKeyZJSZYDINFJJMIW-KAMZKSLDSA-N
XLogP2.46
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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,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
2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide
CID 143025108
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,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
CID 143025424
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
[(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
methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
CID 58928124
[(13S,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 25152235
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,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
CID 143024993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC(C)(C)[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)C(=O)NC3CC3)CCCCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is ZJSZYDINFJJMIW-KAMZKSLDSA-N. The full InChI is InChI=1S/C31H48N4O7/c1-7-31(5,6)20-17-24-26(37)33-22(25(36)27(38)32-21-14-15-21)13-11-9-8-10-12-16-41-19-23(28(39)35(24)18-20)34-29(40)42-30(2,3)4/h1,20-24H,8-19H2,2-6H3,(H,32,38)(H,33,37)(H,34,40)/t20-,22+,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 588.75 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143801113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).