N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide

C34H63BN4O5 — CID 68535313

IUPACN-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](CNC(=O)NCCCCC)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C34H63BN4O5/c1-8-10-12-13-14-15-16-18-30(40)38-26(23-37-32(42)36-19-17-11-9-2)31(41)39-29(20-24(3)4)35-43-28-22-25-21-27(33(25,5)6)34(28,7)44-35/h24-29H,8-23H2,1-7H3,(H,38,40)(H,39,41)(H2,36,37,42)/t25-,26-,27-,28+,29-,34-/m0/s1
InChIKeyHHOHVEYBIQRHRP-OFVDLYQGSA-N
MW618.71 g/mol
LogP5.90
Rot. Bonds20

About N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide

N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide (PubChem CID 68535313) has the molecular formula C34H63BN4O5 and a molecular weight of 618.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide
PubChem CID68535313
Molecular FormulaC34H63BN4O5
Molecular Weight618.71 g/mol
Exact Mass618.49
IUPAC NameN-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](CNC(=O)NCCCCC)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C34H63BN4O5/c1-8-10-12-13-14-15-16-18-30(40)38-26(23-37-32(42)36-19-17-11-9-2)31(41)39-29(20-24(3)4)35-43-28-22-25-21-27(33(25,5)6)34(28,7)44-35/h24-29H,8-23H2,1-7H3,(H,38,40)(H,39,41)(H2,36,37,42)/t25-,26-,27-,28+,29-,34-/m0/s1
InChIKeyHHOHVEYBIQRHRP-OFVDLYQGSA-N
XLogP5.90
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.90
H-Bond Donors ≤ 54
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-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide
CID 90088304
N-[(2S)-2-amino-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]hexanamide;hydrochloride
CID 162324800
(2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide
CID 123946682
6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]hexanamide
CID 90088254
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide
CID 11296707
tert-butyl (3S)-3-[(hexanoylamino)methyl]-4-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate
CID 123433901
(2S)-5-(diaminomethylideneamino)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-(undecylamino)pentanamide
CID 90088336
(2S)-2-amino-4-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide
CID 53362199
tert-butyl N-[12-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-12-oxododecyl]carbamate
CID 66741462
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 53362152
N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]-4-methylbenzamide
CID 68534131
(2S,3R)-2-amino-3-hydroxy-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanamide
CID 59855902

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide?
The IUPAC name of N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide (CID 68535313) is N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@@H](CNC(=O)NCCCCC)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide?
The InChIKey is HHOHVEYBIQRHRP-OFVDLYQGSA-N. The full InChI is InChI=1S/C34H63BN4O5/c1-8-10-12-13-14-15-16-18-30(40)38-26(23-37-32(42)36-19-17-11-9-2)31(41)39-29(20-24(3)4)35-43-28-22-25-21-27(33(25,5)6)34(28,7)44-35/h24-29H,8-23H2,1-7H3,(H,38,40)(H,39,41)(H2,36,37,42)/t25-,26-,27-,28+,29-,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide?
N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide has a molecular weight of 618.71 g/mol, XLogP of 5.90, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide is sourced from PubChem (CID 68535313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).