tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate

C29H51BN4O6 — CID 174091494

IUPACtert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCN)C(=O)N1CCC[C@H]1B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H51BN4O6/c1-27(2,3)38-26(37)33-20(11-7-8-15-32-24(35)13-9-14-31)25(36)34-16-10-12-23(34)30-39-22-18-19-17-21(28(19,4)5)29(22,6)40-30/h19-23H,7-18,31H2,1-6H3,(H,32,35)(H,33,37)/t19-,20-,21-,22?,23-,29-/m0/s1
InChIKeyHSJNZTQNONUFNC-WUANSCEASA-N
MW562.56 g/mol
LogP3.16
Rot. Bonds11

About tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate

tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate (PubChem CID 174091494) has the molecular formula C29H51BN4O6 and a molecular weight of 562.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate
PubChem CID174091494
Molecular FormulaC29H51BN4O6
Molecular Weight562.56 g/mol
Exact Mass562.39
IUPAC Nametert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCN)C(=O)N1CCC[C@H]1B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H51BN4O6/c1-27(2,3)38-26(37)33-20(11-7-8-15-32-24(35)13-9-14-31)25(36)34-16-10-12-23(34)30-39-22-18-19-17-21(28(19,4)5)29(22,6)40-30/h19-23H,7-18,31H2,1-6H3,(H,32,35)(H,33,37)/t19-,20-,21-,22?,23-,29-/m0/s1
InChIKeyHSJNZTQNONUFNC-WUANSCEASA-N
XLogP3.16
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate
CID 101064579
9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 165382102
2-amino-1-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894746
2-amino-1-[2-[(2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59282806
2-amino-1-[(2R)-2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894744
2-methylpropyl (2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 10472987
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
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tert-butyl N-[1-[2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54050365
tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57090269
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
6-hydrazinyl-N-[(2R)-1-oxo-1-[(2R)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-2-yl]pyridine-3-carboxamide
CID 169445687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate (CID 174091494) is tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCN)C(=O)N1CCC[C@H]1B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate?
The InChIKey is HSJNZTQNONUFNC-WUANSCEASA-N. The full InChI is InChI=1S/C29H51BN4O6/c1-27(2,3)38-26(37)33-20(11-7-8-15-32-24(35)13-9-14-31)25(36)34-16-10-12-23(34)30-39-22-18-19-17-21(28(19,4)5)29(22,6)40-30/h19-23H,7-18,31H2,1-6H3,(H,32,35)(H,33,37)/t19-,20-,21-,22?,23-,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate?
tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate has a molecular weight of 562.56 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 174091494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).