9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

C44H53N3O7 — CID 6608612

IUPAC9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
SMILESO=C(C[C@H]1CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H](CC2CCCCC2)NC1=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C44H53N3O7/c48-27-33(24-30-14-4-1-5-15-30)45-41(49)26-32-18-8-3-9-23-40(43(51)53-28-34(46-42(32)50)25-31-16-6-2-7-17-31)47-44(52)54-29-39-37-21-12-10-19-35(37)36-20-11-13-22-38(36)39/h1,3-5,8,10-15,19-22,31-34,39-40,48H,2,6-7,9,16-18,23-29H2,(H,45,49)(H,46,50)(H,47,52)/t32-,33-,34+,40+/m1/s1
InChIKeyGXXSRQAPGCBKEE-KHOKKXRPSA-N
MW735.92 g/mol
LogP6.36
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6608612) has the molecular formula C44H53N3O7 and a molecular weight of 735.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-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-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
PubChem CID6608612
Molecular FormulaC44H53N3O7
Molecular Weight735.92 g/mol
Exact Mass735.39
IUPAC Name9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
SMILESO=C(C[C@H]1CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H](CC2CCCCC2)NC1=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C44H53N3O7/c48-27-33(24-30-14-4-1-5-15-30)45-41(49)26-32-18-8-3-9-23-40(43(51)53-28-34(46-42(32)50)25-31-16-6-2-7-17-31)47-44(52)54-29-39-37-21-12-10-19-35(37)36-20-11-13-22-38(36)39/h1,3-5,8,10-15,19-22,31-34,39-40,48H,2,6-7,9,16-18,23-29H2,(H,45,49)(H,46,50)(H,47,52)/t32-,33-,34+,40+/m1/s1
InChIKeyGXXSRQAPGCBKEE-KHOKKXRPSA-N
XLogP6.36
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 56.36
H-Bond Donors ≤ 54
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-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-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-[(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
9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6609156
9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 4129325
9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608865
9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608920
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
benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6607663
benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
CID 3539751
2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 4091391
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
9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate
CID 6608943
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6607816

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-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-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6608612) is 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-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-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-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-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is O=C(C[C@H]1CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H](CC2CCCCC2)NC1=O)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?
The InChIKey is GXXSRQAPGCBKEE-KHOKKXRPSA-N. The full InChI is InChI=1S/C44H53N3O7/c48-27-33(24-30-14-4-1-5-15-30)45-41(49)26-32-18-8-3-9-23-40(43(51)53-28-34(46-42(32)50)25-31-16-6-2-7-17-31)47-44(52)54-29-39-37-21-12-10-19-35(37)36-20-11-13-22-38(36)39/h1,3-5,8,10-15,19-22,31-34,39-40,48H,2,6-7,9,16-18,23-29H2,(H,45,49)(H,46,50)(H,47,52)/t32-,33-,34+,40+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 735.92 g/mol, XLogP of 6.36, 11 rotatable bonds, 4 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-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6608612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).