[6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid

C40H49ClN6O9 — CID 170354038

IUPAC[6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
SMILESCC(NC(=O)C(NC(=O)C(CCCCNC(=O)O)NC(=O)O)C(C)C)C(=O)Nc1ccc(CCl)c(CN(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C40H49ClN6O9/c1-23(2)34(46-36(49)33(45-39(53)54)15-9-10-18-42-38(51)52)37(50)43-24(3)35(48)44-27-17-16-25(20-41)26(19-27)21-47(4)40(55)56-22-32-30-13-7-5-11-28(30)29-12-6-8-14-31(29)32/h5-8,11-14,16-17,19,23-24,32-34,42,45H,9-10,15,18,20-22H2,1-4H3,(H,43,50)(H,44,48)(H,46,49)(H,51,52)(H,53,54)
InChIKeyFKZPQKWOXYSENG-UHFFFAOYSA-N
MW793.32 g/mol
LogP5.46
Rot. Bonds18

About [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid

[6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid (PubChem CID 170354038) has the molecular formula C40H49ClN6O9 and a molecular weight of 793.32 g/mol. Its IUPAC name is [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
PubChem CID170354038
Molecular FormulaC40H49ClN6O9
Molecular Weight793.32 g/mol
Exact Mass792.32
IUPAC Name[6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
SMILESCC(NC(=O)C(NC(=O)C(CCCCNC(=O)O)NC(=O)O)C(C)C)C(=O)Nc1ccc(CCl)c(CN(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C40H49ClN6O9/c1-23(2)34(46-36(49)33(45-39(53)54)15-9-10-18-42-38(51)52)37(50)43-24(3)35(48)44-27-17-16-25(20-41)26(19-27)21-47(4)40(55)56-22-32-30-13-7-5-11-28(30)29-12-6-8-14-31(29)32/h5-8,11-14,16-17,19,23-24,32-34,42,45H,9-10,15,18,20-22H2,1-4H3,(H,43,50)(H,44,48)(H,46,49)(H,51,52)(H,53,54)
InChIKeyFKZPQKWOXYSENG-UHFFFAOYSA-N
XLogP5.46
TPSA215.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.32
LogP ≤ 55.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773
9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170591251
prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170595495
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 177370131
prop-2-enyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 155783827
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 102531343
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
[5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid
CID 170354528
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161160641
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543

Frequently Asked Questions

What is the IUPAC name of [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid (CID 170354038) is [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid is CC(NC(=O)C(NC(=O)C(CCCCNC(=O)O)NC(=O)O)C(C)C)C(=O)Nc1ccc(CCl)c(CN(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is FKZPQKWOXYSENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN6O9/c1-23(2)34(46-36(49)33(45-39(53)54)15-9-10-18-42-38(51)52)37(50)43-24(3)35(48)44-27-17-16-25(20-41)26(19-27)21-47(4)40(55)56-22-32-30-13-7-5-11-28(30)29-12-6-8-14-31(29)32/h5-8,11-14,16-17,19,23-24,32-34,42,45H,9-10,15,18,20-22H2,1-4H3,(H,43,50)(H,44,48)(H,46,49)(H,51,52)(H,53,54).
What are the key properties of [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
[6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 793.32 g/mol, XLogP of 5.46, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 170354038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).