benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C99H137N11O24 — CID 157286534

IUPACbenzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C42H54N4O9.C35H48N4O9.C22H35N3O6/c1-27(2)35(44-39(50)53-26-33-31-21-14-12-19-29(31)30-20-13-15-22-32(30)33)36(47)46(45-40(51)55-42(6,7)8)34(23-16-24-43-38(49)54-41(3,4)5)37(48)52-25-28-17-10-9-11-18-28;1-21(2)28(37-32(44)46-20-26-24-16-11-9-14-22(24)23-15-10-12-17-25(23)26)29(40)39(38-33(45)48-35(6,7)8)27(30(41)42)18-13-19-36-31(43)47-34(3,4)5;1-21(2,3)30-19(27)23-14-10-13-17(24-25-20(28)31-22(4,5)6)18(26)29-15-16-11-8-7-9-12-16/h9-15,17-22,27,33-35H,16,23-26H2,1-8H3,(H,43,49)(H,44,50)(H,45,51);9-12,14-17,21,26-28H,13,18-20H2,1-8H3,(H,36,43)(H,37,44)(H,38,45)(H,41,42);7-9,11-12,17,24H,10,13-15H2,1-6H3,(H,23,27)(H,25,28)/t34-,35-;27-,28-;17-/m000/s1
InChIKeyBAHLMCVNBYDALC-SIPOMAAPSA-N
MW1865.24 g/mol
LogP16.24
Rot. Bonds33

About benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 157286534) has the molecular formula C99H137N11O24 and a molecular weight of 1865.24 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID157286534
Molecular FormulaC99H137N11O24
Molecular Weight1865.24 g/mol
Exact Mass1863.98
IUPAC Namebenzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C42H54N4O9.C35H48N4O9.C22H35N3O6/c1-27(2)35(44-39(50)53-26-33-31-21-14-12-19-29(31)30-20-13-15-22-32(30)33)36(47)46(45-40(51)55-42(6,7)8)34(23-16-24-43-38(49)54-41(3,4)5)37(48)52-25-28-17-10-9-11-18-28;1-21(2)28(37-32(44)46-20-26-24-16-11-9-14-22(24)23-15-10-12-17-25(23)26)29(40)39(38-33(45)48-35(6,7)8)27(30(41)42)18-13-19-36-31(43)47-34(3,4)5;1-21(2,3)30-19(27)23-14-10-13-17(24-25-20(28)31-22(4,5)6)18(26)29-15-16-11-8-7-9-12-16/h9-15,17-22,27,33-35H,16,23-26H2,1-8H3,(H,43,49)(H,44,50)(H,45,51);9-12,14-17,21,26-28H,13,18-20H2,1-8H3,(H,36,43)(H,37,44)(H,38,45)(H,41,42);7-9,11-12,17,24H,10,13-15H2,1-6H3,(H,23,27)(H,25,28)/t34-,35-;27-,28-;17-/m000/s1
InChIKeyBAHLMCVNBYDALC-SIPOMAAPSA-N
XLogP16.24
TPSA449.19 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001865.24
LogP ≤ 516.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate
CID 56641150
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
CID 59693752
4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid
CID 118305295
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 59575430
(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 176768941
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
CID 138469574
(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
tert-butyl (2R,4S)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]octanoate
CID 175983364
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 157286534) is benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@H](NNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is BAHLMCVNBYDALC-SIPOMAAPSA-N. The full InChI is InChI=1S/C42H54N4O9.C35H48N4O9.C22H35N3O6/c1-27(2)35(44-39(50)53-26-33-31-21-14-12-19-29(31)30-20-13-15-22-32(30)33)36(47)46(45-40(51)55-42(6,7)8)34(23-16-24-43-38(49)54-41(3,4)5)37(48)52-25-28-17-10-9-11-18-28;1-21(2)28(37-32(44)46-20-26-24-16-11-9-14-22(24)23-15-10-12-17-25(23)26)29(40)39(38-33(45)48-35(6,7)8)27(30(41)42)18-13-19-36-31(43)47-34(3,4)5;1-21(2,3)30-19(27)23-14-10-13-17(24-25-20(28)31-22(4,5)6)18(26)29-15-16-11-8-7-9-12-16/h9-15,17-22,27,33-35H,16,23-26H2,1-8H3,(H,43,49)(H,44,50)(H,45,51);9-12,14-17,21,26-28H,13,18-20H2,1-8H3,(H,36,43)(H,37,44)(H,38,45)(H,41,42);7-9,11-12,17,24H,10,13-15H2,1-6H3,(H,23,27)(H,25,28)/t34-,35-;27-,28-;17-/m000/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 1865.24 g/mol, XLogP of 16.24, 33 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pentanoate;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 157286534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).