(2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide

C36H58BN3O5 — CID 58301697

IUPAC(2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide
SMILESCCCCCCCCCC(=O)C[C@@H](CNC(=O)Nc1ccccc1)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/C36H58BN3O5/c1-7-8-9-10-11-12-16-19-29(41)21-26(24-38-34(43)39-28-17-14-13-15-18-28)33(42)40-32(20-25(2)3)37-44-31-23-27-22-30(35(27,4)5)36(31,6)45-37/h13-15,17-18,25-27,30-32H,7-12,16,19-24H2,1-6H3,(H,40,42)(H2,38,39,43)/t26-,27+,30+,31+,32-,36-/m0/s1
InChIKeyAXXHXPVCYRSUCS-SPYYGMKPSA-N
MW623.69 g/mol
LogP7.32
Rot. Bonds18

About (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide

(2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide (PubChem CID 58301697) has the molecular formula C36H58BN3O5 and a molecular weight of 623.69 g/mol. Its IUPAC name is (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide.

Molecular Properties

Compound Name(2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide
PubChem CID58301697
Molecular FormulaC36H58BN3O5
Molecular Weight623.69 g/mol
Exact Mass623.45
IUPAC Name(2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide
SMILESCCCCCCCCCC(=O)C[C@@H](CNC(=O)Nc1ccccc1)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/C36H58BN3O5/c1-7-8-9-10-11-12-16-19-29(41)21-26(24-38-34(43)39-28-17-14-13-15-18-28)33(42)40-32(20-25(2)3)37-44-31-23-27-22-30(35(27,4)5)36(31,6)45-37/h13-15,17-18,25-27,30-32H,7-12,16,19-24H2,1-6H3,(H,40,42)(H2,38,39,43)/t26-,27+,30+,31+,32-,36-/m0/s1
InChIKeyAXXHXPVCYRSUCS-SPYYGMKPSA-N
XLogP7.32
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.69
LogP ≤ 57.32
H-Bond Donors ≤ 53
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 (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide with MolForge

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Related Compounds

(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
9H-fluoren-9-ylmethyl (4R)-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]carbamoyl]-6-oxopentadecanoate
CID 123942983
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
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
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)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-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]-4-oxobutanamide
CID 58301665
(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-6-octylsulfanyl-4-oxohexanamide
CID 123614144
(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-4,10-dioxoundecanamide
CID 123586188
(2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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 123273193
(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-butylphenyl)-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-oxopentanamide
CID 123524280
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
(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-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-oxoundecanamide
CID 123180871

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide?
The IUPAC name of (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide (CID 58301697) is (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide.
What is the SMILES notation for (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide?
The canonical SMILES for (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide is CCCCCCCCCC(=O)C[C@@H](CNC(=O)Nc1ccccc1)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 (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide?
The InChIKey is AXXHXPVCYRSUCS-SPYYGMKPSA-N. The full InChI is InChI=1S/C36H58BN3O5/c1-7-8-9-10-11-12-16-19-29(41)21-26(24-38-34(43)39-28-17-14-13-15-18-28)33(42)40-32(20-25(2)3)37-44-31-23-27-22-30(35(27,4)5)36(31,6)45-37/h13-15,17-18,25-27,30-32H,7-12,16,19-24H2,1-6H3,(H,40,42)(H2,38,39,43)/t26-,27+,30+,31+,32-,36-/m0/s1.
What are the key properties of (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide?
(2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide has a molecular weight of 623.69 g/mol, XLogP of 7.32, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide is sourced from PubChem (CID 58301697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).