N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide

C26H39BN2O4 — CID 151496438

IUPACN-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H](Cc4ccccc4)NC(=O)CCOC[C@H]4CCCN4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C26H39BN2O4/c1-25(2)19-15-21(25)26(3)22(16-19)32-27(33-26)23(14-18-8-5-4-6-9-18)29-24(30)11-13-31-17-20-10-7-12-28-20/h4-6,8-9,19-23,28H,7,10-17H2,1-3H3,(H,29,30)/t19-,20+,21-,22+,23+,26-/m0/s1
InChIKeyPPNCCTLYSGIHOR-PYPPLFHRSA-N
MW454.42 g/mol
LogP3.14
Rot. Bonds9

About N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide

N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide (PubChem CID 151496438) has the molecular formula C26H39BN2O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide.

Molecular Properties

Compound NameN-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide
PubChem CID151496438
Molecular FormulaC26H39BN2O4
Molecular Weight454.42 g/mol
Exact Mass454.30
IUPAC NameN-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H](Cc4ccccc4)NC(=O)CCOC[C@H]4CCCN4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C26H39BN2O4/c1-25(2)19-15-21(25)26(3)22(16-19)32-27(33-26)23(14-18-8-5-4-6-9-18)29-24(30)11-13-31-17-20-10-7-12-28-20/h4-6,8-9,19-23,28H,7,10-17H2,1-3H3,(H,29,30)/t19-,20+,21-,22+,23+,26-/m0/s1
InChIKeyPPNCCTLYSGIHOR-PYPPLFHRSA-N
XLogP3.14
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide with MolForge

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Related Compounds

1-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2S)-piperidin-2-yl]methyl]urea
CID 142596560
2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide
CID 162070366
1-methyl-3-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;piperidine
CID 142596338
3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 150113648
tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-(cyclopentylmethyl)-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea
CID 163669860
2-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 142596255
[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68531322
tert-butyl (2R)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
CID 142596381
tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
CID 142596129
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide?
The IUPAC name of N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide (CID 151496438) is N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide.
What is the SMILES notation for N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide?
The canonical SMILES for N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide is CC1(C)[C@@H]2C[C@H]3OB([C@@H](Cc4ccccc4)NC(=O)CCOC[C@H]4CCCN4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide?
The InChIKey is PPNCCTLYSGIHOR-PYPPLFHRSA-N. The full InChI is InChI=1S/C26H39BN2O4/c1-25(2)19-15-21(25)26(3)22(16-19)32-27(33-26)23(14-18-8-5-4-6-9-18)29-24(30)11-13-31-17-20-10-7-12-28-20/h4-6,8-9,19-23,28H,7,10-17H2,1-3H3,(H,29,30)/t19-,20+,21-,22+,23+,26-/m0/s1.
What are the key properties of N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide?
N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide has a molecular weight of 454.42 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propanamide is sourced from PubChem (CID 151496438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).