6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide

C34H48BN5O4 — CID 70894747

IUPAC6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide
SMILESCC1(C)C2C[C@H]1C[C@H]1OB(C3CCCN3C(=O)CNC(=O)CCCCCN(Cc3ccccn3)Cc3ccccn3)O[C@@]21C
InChIInChI=1S/C34H48BN5O4/c1-33(2)25-20-28(33)34(3)29(21-25)43-35(44-34)30-14-11-19-40(30)32(42)22-38-31(41)15-5-4-10-18-39(23-26-12-6-8-16-36-26)24-27-13-7-9-17-37-27/h6-9,12-13,16-17,25,28-30H,4-5,10-11,14-15,18-24H2,1-3H3,(H,38,41)/t25-,28?,29+,30?,34-/m0/s1
InChIKeyTVLKHGSVYQAWCE-ILHJDVARSA-N
MW601.60 g/mol
LogP4.41
Rot. Bonds13

About 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide

6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide (PubChem CID 70894747) has the molecular formula C34H48BN5O4 and a molecular weight of 601.60 g/mol. Its IUPAC name is 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide.

Molecular Properties

Compound Name6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide
PubChem CID70894747
Molecular FormulaC34H48BN5O4
Molecular Weight601.60 g/mol
Exact Mass601.38
IUPAC Name6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide
SMILESCC1(C)C2C[C@H]1C[C@H]1OB(C3CCCN3C(=O)CNC(=O)CCCCCN(Cc3ccccn3)Cc3ccccn3)O[C@@]21C
InChIInChI=1S/C34H48BN5O4/c1-33(2)25-20-28(33)34(3)29(21-25)43-35(44-34)30-14-11-19-40(30)32(42)22-38-31(41)15-5-4-10-18-39(23-26-12-6-8-16-36-26)24-27-13-7-9-17-37-27/h6-9,12-13,16-17,25,28-30H,4-5,10-11,14-15,18-24H2,1-3H3,(H,38,41)/t25-,28?,29+,30?,34-/m0/s1
InChIKeyTVLKHGSVYQAWCE-ILHJDVARSA-N
XLogP4.41
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
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 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide with MolForge

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Related Compounds

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
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
[1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium
CID 162297651
benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
CID 58766969
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
[1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium
CID 140654706
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
(2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186
CID 25069198
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95339985
3-amino-N-[[1-(3-pyridin-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120578303
1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 97213186

Frequently Asked Questions

What is the IUPAC name of 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide?
The IUPAC name of 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide (CID 70894747) is 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide.
What is the SMILES notation for 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide?
The canonical SMILES for 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide is CC1(C)C2C[C@H]1C[C@H]1OB(C3CCCN3C(=O)CNC(=O)CCCCCN(Cc3ccccn3)Cc3ccccn3)O[C@@]21C.
What is the InChIKey of 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide?
The InChIKey is TVLKHGSVYQAWCE-ILHJDVARSA-N. The full InChI is InChI=1S/C34H48BN5O4/c1-33(2)25-20-28(33)34(3)29(21-25)43-35(44-34)30-14-11-19-40(30)32(42)22-38-31(41)15-5-4-10-18-39(23-26-12-6-8-16-36-26)24-27-13-7-9-17-37-27/h6-9,12-13,16-17,25,28-30H,4-5,10-11,14-15,18-24H2,1-3H3,(H,38,41)/t25-,28?,29+,30?,34-/m0/s1.
What are the key properties of 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide?
6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide has a molecular weight of 601.60 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide is sourced from PubChem (CID 70894747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).