(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C51H74N6O13 — CID 175889339

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C51H74N6O13/c1-49(2,3)68-41(58)27-26-38(43(60)56-39(45(62)63)24-15-17-29-53-47(65)70-51(7,8)9)54-42(59)37(23-14-16-28-52-46(64)69-50(4,5)6)55-44(61)40-25-18-30-57(40)48(66)67-31-36-34-21-12-10-19-32(34)33-20-11-13-22-35(33)36/h10-13,19-22,36-40H,14-18,23-31H2,1-9H3,(H,52,64)(H,53,65)(H,54,59)(H,55,61)(H,56,60)(H,62,63)/t37-,38-,39-,40-/m0/s1
InChIKeyUESWYBMZIYKIJI-YKKXUYLKSA-N
MW979.18 g/mol
LogP6.45
Rot. Bonds22

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 175889339) has the molecular formula C51H74N6O13 and a molecular weight of 979.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID175889339
Molecular FormulaC51H74N6O13
Molecular Weight979.18 g/mol
Exact Mass978.53
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C51H74N6O13/c1-49(2,3)68-41(58)27-26-38(43(60)56-39(45(62)63)24-15-17-29-53-47(65)70-51(7,8)9)54-42(59)37(23-14-16-28-52-46(64)69-50(4,5)6)55-44(61)40-25-18-30-57(40)48(66)67-31-36-34-21-12-10-19-32(34)33-20-11-13-22-35(33)36/h10-13,19-22,36-40H,14-18,23-31H2,1-9H3,(H,52,64)(H,53,65)(H,54,59)(H,55,61)(H,56,60)(H,62,63)/t37-,38-,39-,40-/m0/s1
InChIKeyUESWYBMZIYKIJI-YKKXUYLKSA-N
XLogP6.45
TPSA257.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500979.18
LogP ≤ 56.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175871850
tert-butyl (2S)-2-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151307988
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 56644455
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 146623899
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 131726089
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736229
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride
CID 175702316
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 175889339) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is UESWYBMZIYKIJI-YKKXUYLKSA-N. The full InChI is InChI=1S/C51H74N6O13/c1-49(2,3)68-41(58)27-26-38(43(60)56-39(45(62)63)24-15-17-29-53-47(65)70-51(7,8)9)54-42(59)37(23-14-16-28-52-46(64)69-50(4,5)6)55-44(61)40-25-18-30-57(40)48(66)67-31-36-34-21-12-10-19-32(34)33-20-11-13-22-35(33)36/h10-13,19-22,36-40H,14-18,23-31H2,1-9H3,(H,52,64)(H,53,65)(H,54,59)(H,55,61)(H,56,60)(H,62,63)/t37-,38-,39-,40-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 979.18 g/mol, XLogP of 6.45, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 175889339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).