tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate

C32H47N5O8 — CID 157321635

IUPACtert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CC(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H47N5O8/c1-31(2,3)44-29(41)34-16-14-23(15-17-34)35(30(42)45-32(4,5)6)20-25(38)18-33-27(39)26-13-12-24-19-36(26)28(40)37(24)43-21-22-10-8-7-9-11-22/h7-11,23-24,26H,12-21H2,1-6H3,(H,33,39)/t24-,26+/m1/s1
InChIKeyCNINNNYVDSDJAX-RSXGOPAZSA-N
MW629.76 g/mol
LogP3.71
Rot. Bonds9

About tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate

tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate (PubChem CID 157321635) has the molecular formula C32H47N5O8 and a molecular weight of 629.76 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate
PubChem CID157321635
Molecular FormulaC32H47N5O8
Molecular Weight629.76 g/mol
Exact Mass629.34
IUPAC Nametert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CC(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H47N5O8/c1-31(2,3)44-29(41)34-16-14-23(15-17-34)35(30(42)45-32(4,5)6)20-25(38)18-33-27(39)26-13-12-24-19-36(26)28(40)37(24)43-21-22-10-8-7-9-11-22/h7-11,23-24,26H,12-21H2,1-6H3,(H,33,39)/t24-,26+/m1/s1
InChIKeyCNINNNYVDSDJAX-RSXGOPAZSA-N
XLogP3.71
TPSA138.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]ethyl]amino]piperidine-1-carboxylate
CID 123448890
tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate
CID 157161724
tert-butyl (2R,4R)-4-methyl-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]pyrrolidine-1-carboxylate
CID 157255105
tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate
CID 123677137
(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157357116
tert-butyl (5S)-2-oxo-5-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 118073932
7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 160870464
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate
CID 89169653
(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide
CID 160915524
tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid
CID 118073947
tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate
CID 86693996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate (CID 157321635) is tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CC(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate?
The InChIKey is CNINNNYVDSDJAX-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H47N5O8/c1-31(2,3)44-29(41)34-16-14-23(15-17-34)35(30(42)45-32(4,5)6)20-25(38)18-33-27(39)26-13-12-24-19-36(26)28(40)37(24)43-21-22-10-8-7-9-11-22/h7-11,23-24,26H,12-21H2,1-6H3,(H,33,39)/t24-,26+/m1/s1.
What are the key properties of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate has a molecular weight of 629.76 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157321635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).