(2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C57H50N4O9 — CID 90719866

IUPAC(2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
SMILESCC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)CC3.O=C(N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H26N2O4.C28H24N2O5/c1-17(32)26-15-19-8-6-7-18-13-14-25(28(33)31(26)27(18)19)30-29(34)35-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24;31-26-23(13-12-16-6-5-7-17-14-24(27(32)33)30(26)25(16)17)29-28(34)35-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h2-12,24-26H,13-16H2,1H3,(H,30,34);1-11,22-24H,12-15H2,(H,29,34)(H,32,33)/t25-,26-;23-,24-/m00/s1
InChIKeyZJOSHFMOCRWELB-AHWKGYSLSA-N
MW935.05 g/mol
LogP8.27
Rot. Bonds8

About (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

(2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 90719866) has the molecular formula C57H50N4O9 and a molecular weight of 935.05 g/mol. Its IUPAC name is (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

Compound Name(2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
PubChem CID90719866
Molecular FormulaC57H50N4O9
Molecular Weight935.05 g/mol
Exact Mass934.36
IUPAC Name(2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
SMILESCC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)CC3.O=C(N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H26N2O4.C28H24N2O5/c1-17(32)26-15-19-8-6-7-18-13-14-25(28(33)31(26)27(18)19)30-29(34)35-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24;31-26-23(13-12-16-6-5-7-17-14-24(27(32)33)30(26)25(16)17)29-28(34)35-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h2-12,24-26H,13-16H2,1H3,(H,30,34);1-11,22-24H,12-15H2,(H,29,34)(H,32,33)/t25-,26-;23-,24-/m00/s1
InChIKeyZJOSHFMOCRWELB-AHWKGYSLSA-N
XLogP8.27
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.05
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate with MolForge

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Related Compounds

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CID 68762301
9H-fluoren-9-ylmethyl N-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)carbamate
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CID 101134571
(3S,6S,9aS)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
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(2S,11S)-11-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317559
(2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
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CID 162479031

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The IUPAC name of (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 90719866) is (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.
What is the SMILES notation for (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The canonical SMILES for (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is CC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)CC3.O=C(N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The InChIKey is ZJOSHFMOCRWELB-AHWKGYSLSA-N. The full InChI is InChI=1S/C29H26N2O4.C28H24N2O5/c1-17(32)26-15-19-8-6-7-18-13-14-25(28(33)31(26)27(18)19)30-29(34)35-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24;31-26-23(13-12-16-6-5-7-17-14-24(27(32)33)30(26)25(16)17)29-28(34)35-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h2-12,24-26H,13-16H2,1H3,(H,30,34);1-11,22-24H,12-15H2,(H,29,34)(H,32,33)/t25-,26-;23-,24-/m00/s1.
What are the key properties of (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
(2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 935.05 g/mol, XLogP of 8.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 90719866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).