methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate

C45H50N4O7 — CID 155933887

IUPACmethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@H](Cc1cn(-c2ccc(C)cc2)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C45H50N4O7/c1-29-21-23-31(24-22-29)49-27-30(32-14-10-11-20-40(32)49)26-39(48-44(53)56-45(2,3)4)41(50)47-38(42(51)54-5)19-12-13-25-46-43(52)55-28-37-35-17-8-6-15-33(35)34-16-7-9-18-36(34)37/h6-11,14-18,20-24,27,37-39H,12-13,19,25-26,28H2,1-5H3,(H,46,52)(H,47,50)(H,48,53)/t38-,39-/m0/s1
InChIKeySLIYERYMPPMYHV-YDAXCOIMSA-N
MW758.92 g/mol
LogP7.74
Rot. Bonds14

About methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate

methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate (PubChem CID 155933887) has the molecular formula C45H50N4O7 and a molecular weight of 758.92 g/mol. Its IUPAC name is methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
PubChem CID155933887
Molecular FormulaC45H50N4O7
Molecular Weight758.92 g/mol
Exact Mass758.37
IUPAC Namemethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@H](Cc1cn(-c2ccc(C)cc2)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C45H50N4O7/c1-29-21-23-31(24-22-29)49-27-30(32-14-10-11-20-40(32)49)26-39(48-44(53)56-45(2,3)4)41(50)47-38(42(51)54-5)19-12-13-25-46-43(52)55-28-37-35-17-8-6-15-33(35)34-16-7-9-18-36(34)37/h6-11,14-18,20-24,27,37-39H,12-13,19,25-26,28H2,1-5H3,(H,46,52)(H,47,50)(H,48,53)/t38-,39-/m0/s1
InChIKeySLIYERYMPPMYHV-YDAXCOIMSA-N
XLogP7.74
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 69230873
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
(2,3,4,5,6-pentafluorophenyl) (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 12990593
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
(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
(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 176768941
methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
CID 15138216
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate (CID 155933887) is methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@H](Cc1cn(-c2ccc(C)cc2)c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The InChIKey is SLIYERYMPPMYHV-YDAXCOIMSA-N. The full InChI is InChI=1S/C45H50N4O7/c1-29-21-23-31(24-22-29)49-27-30(32-14-10-11-20-40(32)49)26-39(48-44(53)56-45(2,3)4)41(50)47-38(42(51)54-5)19-12-13-25-46-43(52)55-28-37-35-17-8-6-15-33(35)34-16-7-9-18-36(34)37/h6-11,14-18,20-24,27,37-39H,12-13,19,25-26,28H2,1-5H3,(H,46,52)(H,47,50)(H,48,53)/t38-,39-/m0/s1.
What are the key properties of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate has a molecular weight of 758.92 g/mol, XLogP of 7.74, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate is sourced from PubChem (CID 155933887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).