9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

C45H47N3O7 — CID 6608826

IUPAC9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
SMILESO=C(N[C@H]1CCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H47N3O7/c49-27-35-24-31-15-7-8-17-33(31)26-48(35)42(50)25-32-16-5-2-6-22-41(44(52)54-28-34(46-43(32)51)23-30-13-3-1-4-14-30)47-45(53)55-29-40-38-20-11-9-18-36(38)37-19-10-12-21-39(37)40/h1-5,7-15,17-21,32,34-35,40-41,49H,6,16,22-29H2,(H,46,51)(H,47,53)/t32-,34+,35+,41+/m1/s1
InChIKeyDZRXFGONMYMPCI-KXTMUHNYSA-N
MW741.89 g/mol
LogP5.86
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6608826) has the molecular formula C45H47N3O7 and a molecular weight of 741.89 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
PubChem CID6608826
Molecular FormulaC45H47N3O7
Molecular Weight741.89 g/mol
Exact Mass741.34
IUPAC Name9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
SMILESO=C(N[C@H]1CCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H47N3O7/c49-27-35-24-31-15-7-8-17-33(31)26-48(35)42(50)25-32-16-5-2-6-22-41(44(52)54-28-34(46-43(32)51)23-30-13-3-1-4-14-30)47-45(53)55-29-40-38-20-11-9-18-36(38)37-19-10-12-21-39(37)40/h1-5,7-15,17-21,32,34-35,40-41,49H,6,16,22-29H2,(H,46,51)(H,47,53)/t32-,34+,35+,41+/m1/s1
InChIKeyDZRXFGONMYMPCI-KXTMUHNYSA-N
XLogP5.86
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.89
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 4658683
3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 4610398
9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate
CID 6608964
(3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 6608047
9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608796
(3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6609170
benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6607945
benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
CID 4071449
9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608987
(3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6608833
9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608626
benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
CID 6608811

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6608826) is 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is O=C(N[C@H]1CCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?
The InChIKey is DZRXFGONMYMPCI-KXTMUHNYSA-N. The full InChI is InChI=1S/C45H47N3O7/c49-27-35-24-31-15-7-8-17-33(31)26-48(35)42(50)25-32-16-5-2-6-22-41(44(52)54-28-34(46-43(32)51)23-30-13-3-1-4-14-30)47-45(53)55-29-40-38-20-11-9-18-36(38)37-19-10-12-21-39(37)40/h1-5,7-15,17-21,32,34-35,40-41,49H,6,16,22-29H2,(H,46,51)(H,47,53)/t32-,34+,35+,41+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 741.89 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6608826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).