tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate

C37H55N5O7 — CID 25190640

IUPACtert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(=O)NCC(=O)NCc2ccccc2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C37H55N5O7/c1-36(2,3)49-35(48)41-27-20-16-11-9-7-6-8-10-15-19-26(40-32(45)30-29-25(37(29,4)5)23-42(30)34(27)47)31(44)33(46)39-22-28(43)38-21-24-17-13-12-14-18-24/h12-14,17-18,25-27,29-30H,6-11,15-16,19-23H2,1-5H3,(H,38,43)(H,39,46)(H,40,45)(H,41,48)/t25-,26-,27-,29-,30-/m0/s1
InChIKeyBSLAPVCQDHYQLL-HXSXYBSHSA-N
MW681.88 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate

tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (PubChem CID 25190640) has the molecular formula C37H55N5O7 and a molecular weight of 681.88 g/mol. Its IUPAC name is tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
PubChem CID25190640
Molecular FormulaC37H55N5O7
Molecular Weight681.88 g/mol
Exact Mass681.41
IUPAC Nametert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(=O)NCC(=O)NCc2ccccc2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C37H55N5O7/c1-36(2,3)49-35(48)41-27-20-16-11-9-7-6-8-10-15-19-26(40-32(45)30-29-25(37(29,4)5)23-42(30)34(27)47)31(44)33(46)39-22-28(43)38-21-24-17-13-12-14-18-24/h12-14,17-18,25-27,29-30H,6-11,15-16,19-23H2,1-5H3,(H,38,43)(H,39,46)(H,40,45)(H,41,48)/t25-,26-,27-,29-,30-/m0/s1
InChIKeyBSLAPVCQDHYQLL-HXSXYBSHSA-N
XLogP3.76
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.88
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (CID 25190640) is tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(=O)NCC(=O)NCc2ccccc2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The InChIKey is BSLAPVCQDHYQLL-HXSXYBSHSA-N. The full InChI is InChI=1S/C37H55N5O7/c1-36(2,3)49-35(48)41-27-20-16-11-9-7-6-8-10-15-19-26(40-32(45)30-29-25(37(29,4)5)23-42(30)34(27)47)31(44)33(46)39-22-28(43)38-21-24-17-13-12-14-18-24/h12-14,17-18,25-27,29-30H,6-11,15-16,19-23H2,1-5H3,(H,38,43)(H,39,46)(H,40,45)(H,41,48)/t25-,26-,27-,29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate has a molecular weight of 681.88 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,14S,17S,18R,20S)-14-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is sourced from PubChem (CID 25190640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).