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

C30H53BN2O6 — CID 123433901

IUPACtert-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
SMILESCCCCCC(=O)NC[C@H](CC(=O)OC(C)(C)C)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/C30H53BN2O6/c1-10-11-12-13-25(34)32-18-20(15-26(35)37-28(4,5)6)27(36)33-24(14-19(2)3)31-38-23-17-21-16-22(29(21,7)8)30(23,9)39-31/h19-24H,10-18H2,1-9H3,(H,32,34)(H,33,36)/t20-,21-,22-,23+,24-,30-/m0/s1
InChIKeyIAARNPGNECUONO-QWZNWVEGSA-N
MW548.57 g/mol
LogP4.83
Rot. Bonds13

About 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

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 (PubChem CID 123433901) has the molecular formula C30H53BN2O6 and a molecular weight of 548.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123433901
Molecular FormulaC30H53BN2O6
Molecular Weight548.57 g/mol
Exact Mass548.40
IUPAC Nametert-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
SMILESCCCCCC(=O)NC[C@H](CC(=O)OC(C)(C)C)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/C30H53BN2O6/c1-10-11-12-13-25(34)32-18-20(15-26(35)37-28(4,5)6)27(36)33-24(14-19(2)3)31-38-23-17-21-16-22(29(21,7)8)30(23,9)39-31/h19-24H,10-18H2,1-9H3,(H,32,34)(H,33,36)/t20-,21-,22-,23+,24-,30-/m0/s1
InChIKeyIAARNPGNECUONO-QWZNWVEGSA-N
XLogP4.83
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(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]-4-oxobutanoate
CID 58301794
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
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
(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
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
tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate
CID 70338063
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
(3R)-3-hydroxy-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]butanamide
CID 70323395
tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate
CID 175907281
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(=O)NC[C@H](CC(=O)OC(C)(C)C)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 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?
The InChIKey is IAARNPGNECUONO-QWZNWVEGSA-N. The full InChI is InChI=1S/C30H53BN2O6/c1-10-11-12-13-25(34)32-18-20(15-26(35)37-28(4,5)6)27(36)33-24(14-19(2)3)31-38-23-17-21-16-22(29(21,7)8)30(23,9)39-31/h19-24H,10-18H2,1-9H3,(H,32,34)(H,33,36)/t20-,21-,22-,23+,24-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 548.57 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123433901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).