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

C45H64BNO6 — CID 123942983

IUPAC9H-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
SMILESCCCCCCCCCC(=O)CC(CCC(=O)OCC1c2ccccc2-c2ccccc21)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/C45H64BNO6/c1-7-8-9-10-11-12-13-18-33(48)26-31(23-24-42(49)51-29-38-36-21-16-14-19-34(36)35-20-15-17-22-37(35)38)43(50)47-41(25-30(2)3)46-52-40-28-32-27-39(44(32,4)5)45(40,6)53-46/h14-17,19-22,30-32,38-41H,7-13,18,23-29H2,1-6H3,(H,47,50)/t31?,32-,39-,40+,41-,45-/m0/s1
InChIKeyXHHRYRGGCRSBGF-SFBGUJPWSA-N
MW725.82 g/mol
LogP9.64
Rot. Bonds20

About 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

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 (PubChem CID 123942983) has the molecular formula C45H64BNO6 and a molecular weight of 725.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID123942983
Molecular FormulaC45H64BNO6
Molecular Weight725.82 g/mol
Exact Mass725.48
IUPAC Name9H-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
SMILESCCCCCCCCCC(=O)CC(CCC(=O)OCC1c2ccccc2-c2ccccc21)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/C45H64BNO6/c1-7-8-9-10-11-12-13-18-33(48)26-31(23-24-42(49)51-29-38-36-21-16-14-19-34(36)35-20-15-17-22-37(35)38)43(50)47-41(25-30(2)3)46-52-40-28-32-27-39(44(32,4)5)45(40,6)53-46/h14-17,19-22,30-32,38-41H,7-13,18,23-29H2,1-6H3,(H,47,50)/t31?,32-,39-,40+,41-,45-/m0/s1
InChIKeyXHHRYRGGCRSBGF-SFBGUJPWSA-N
XLogP9.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 59.64
H-Bond Donors ≤ 51
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 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 with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (3R)-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]carbamoyl]-6-oxo-6-(tritylamino)hexanoate
CID 167677616
(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
(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-[(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
(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
ethyl (7S)-7-amino-8-[[(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]-4,8-dioxooctanoate
CID 58301998
benzyl (3S,4R)-4-hydroxy-3-[[(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]carbamoyl]pentanoate
CID 58301689
(2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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 167625987
(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
(2S)-2-amino-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]-3-phenylpropanamide
CID 53354421
(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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 123850966
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCC(=O)CC(CCC(=O)OCC1c2ccccc2-c2ccccc21)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 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?
The InChIKey is XHHRYRGGCRSBGF-SFBGUJPWSA-N. The full InChI is InChI=1S/C45H64BNO6/c1-7-8-9-10-11-12-13-18-33(48)26-31(23-24-42(49)51-29-38-36-21-16-14-19-34(36)35-20-15-17-22-37(35)38)43(50)47-41(25-30(2)3)46-52-40-28-32-27-39(44(32,4)5)45(40,6)53-46/h14-17,19-22,30-32,38-41H,7-13,18,23-29H2,1-6H3,(H,47,50)/t31?,32-,39-,40+,41-,45-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 725.82 g/mol, XLogP of 9.64, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123942983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).