tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

C33H44N6O6 — CID 155170357

IUPACtert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C33H44N6O6/c1-33(2,3)45-32(44)37-25-20-35-19-18-23-14-16-26(39(23)31(25)43)30(42)36-24(15-17-27(34)40)29(41)38-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23-26,28,35H,14-20H2,1-3H3,(H2,34,40)(H,36,42)(H,37,44)(H,38,41)/t23-,24+,25+,26+/m1/s1
InChIKeyNOWPPBZQLJNKHL-RSYZFUPGSA-N
MW620.75 g/mol
LogP1.89
Rot. Bonds10

About tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (PubChem CID 155170357) has the molecular formula C33H44N6O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
PubChem CID155170357
Molecular FormulaC33H44N6O6
Molecular Weight620.75 g/mol
Exact Mass620.33
IUPAC Nametert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C33H44N6O6/c1-33(2,3)45-32(44)37-25-20-35-19-18-23-14-16-26(39(23)31(25)43)30(42)36-24(15-17-27(34)40)29(41)38-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23-26,28,35H,14-20H2,1-3H3,(H2,34,40)(H,36,42)(H,37,44)(H,38,41)/t23-,24+,25+,26+/m1/s1
InChIKeyNOWPPBZQLJNKHL-RSYZFUPGSA-N
XLogP1.89
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (CID 155170357) is tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?
The InChIKey is NOWPPBZQLJNKHL-RSYZFUPGSA-N. The full InChI is InChI=1S/C33H44N6O6/c1-33(2,3)45-32(44)37-25-20-35-19-18-23-14-16-26(39(23)31(25)43)30(42)36-24(15-17-27(34)40)29(41)38-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23-26,28,35H,14-20H2,1-3H3,(H2,34,40)(H,36,42)(H,37,44)(H,38,41)/t23-,24+,25+,26+/m1/s1.
What are the key properties of tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate has a molecular weight of 620.75 g/mol, XLogP of 1.89, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is sourced from PubChem (CID 155170357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).