9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C35H39ClN4O6 — CID 70344182

IUPAC9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCCNC(=O)/C(=C\O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C35H39ClN4O6/c1-4-37-33(43)28(19-41)30(17-22-13-15-23(36)16-14-22)39-34(44)32(21(2)3)40-31(42)18-38-35(45)46-20-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-16,19,21,29-30,32,41H,4,17-18,20H2,1-3H3,(H,37,43)(H,38,45)(H,39,44)(H,40,42)/b28-19-/t30-,32-/m0/s1
InChIKeyDVGZCTNFDZOCCM-RPHOMEABSA-N
MW647.17 g/mol
LogP4.62
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 70344182) has the molecular formula C35H39ClN4O6 and a molecular weight of 647.17 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID70344182
Molecular FormulaC35H39ClN4O6
Molecular Weight647.17 g/mol
Exact Mass646.26
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCCNC(=O)/C(=C\O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C35H39ClN4O6/c1-4-37-33(43)28(19-41)30(17-22-13-15-23(36)16-14-22)39-34(44)32(21(2)3)40-31(42)18-38-35(45)46-20-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-16,19,21,29-30,32,41H,4,17-18,20H2,1-3H3,(H,37,43)(H,38,45)(H,39,44)(H,40,42)/b28-19-/t30-,32-/m0/s1
InChIKeyDVGZCTNFDZOCCM-RPHOMEABSA-N
XLogP4.62
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.17
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 75218117
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22078199
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 175939969
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
CID 170745511

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 70344182) is 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CCNC(=O)/C(=C\O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is DVGZCTNFDZOCCM-RPHOMEABSA-N. The full InChI is InChI=1S/C35H39ClN4O6/c1-4-37-33(43)28(19-41)30(17-22-13-15-23(36)16-14-22)39-34(44)32(21(2)3)40-31(42)18-38-35(45)46-20-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-16,19,21,29-30,32,41H,4,17-18,20H2,1-3H3,(H,37,43)(H,38,45)(H,39,44)(H,40,42)/b28-19-/t30-,32-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 647.17 g/mol, XLogP of 4.62, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-[[(Z,2S)-1-(4-chlorophenyl)-3-(ethylcarbamoyl)-4-hydroxybut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70344182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).