tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid

C89H108FN7O13 — CID 161079517

IUPACtert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid
SMILESC[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CN.C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[2H]CF
InChIInChI=1S/C51H56N4O7.C24H23NO3.C13H26N2O3.CH3F/c1-35(20-18-19-31-52-48(59)62-50(2,3)4)45(56)33-53-47(58)44(54-49(60)61-34-43-41-29-16-14-27-39(41)40-28-15-17-30-42(40)43)32-46(57)55-51(36-21-8-5-9-22-36,37-23-10-6-11-24-37)38-25-12-7-13-26-38;1-18(23(27)28)17-22(26)25-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-10(11(16)9-14)7-5-6-8-15-12(17)18-13(2,3)4;1-2/h5-17,21-30,35,43-44H,18-20,31-34H2,1-4H3,(H,52,59)(H,53,58)(H,54,60)(H,55,57);2-16,18H,17H2,1H3,(H,25,26)(H,27,28);10H,5-9,14H2,1-4H3,(H,15,17);1H3/t35-,44-;18-;10-;/m000./s1/i;;;1D
InChIKeyUFSNJHGTKKIQSW-QNUIBVIHSA-N
MW1503.88 g/mol
LogP15.05
Rot. Bonds32

About tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid

tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid (PubChem CID 161079517) has the molecular formula C89H108FN7O13 and a molecular weight of 1503.88 g/mol. Its IUPAC name is tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid
PubChem CID161079517
Molecular FormulaC89H108FN7O13
Molecular Weight1503.88 g/mol
Exact Mass1502.81
IUPAC Nametert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid
SMILESC[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CN.C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[2H]CF
InChIInChI=1S/C51H56N4O7.C24H23NO3.C13H26N2O3.CH3F/c1-35(20-18-19-31-52-48(59)62-50(2,3)4)45(56)33-53-47(58)44(54-49(60)61-34-43-41-29-16-14-27-39(41)40-28-15-17-30-42(40)43)32-46(57)55-51(36-21-8-5-9-22-36,37-23-10-6-11-24-37)38-25-12-7-13-26-38;1-18(23(27)28)17-22(26)25-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-10(11(16)9-14)7-5-6-8-15-12(17)18-13(2,3)4;1-2/h5-17,21-30,35,43-44H,18-20,31-34H2,1-4H3,(H,52,59)(H,53,58)(H,54,60)(H,55,57);2-16,18H,17H2,1H3,(H,25,26)(H,27,28);10H,5-9,14H2,1-4H3,(H,15,17);1H3/t35-,44-;18-;10-;/m000./s1/i;;;1D
InChIKeyUFSNJHGTKKIQSW-QNUIBVIHSA-N
XLogP15.05
TPSA299.75 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001503.88
LogP ≤ 515.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid with MolForge

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Related Compounds

6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 162774475
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
(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)-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 tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid?
The IUPAC name of tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid (CID 161079517) is tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid.
What is the SMILES notation for tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid?
The canonical SMILES for tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid is C[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CN.C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[2H]CF.
What is the InChIKey of tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid?
The InChIKey is UFSNJHGTKKIQSW-QNUIBVIHSA-N. The full InChI is InChI=1S/C51H56N4O7.C24H23NO3.C13H26N2O3.CH3F/c1-35(20-18-19-31-52-48(59)62-50(2,3)4)45(56)33-53-47(58)44(54-49(60)61-34-43-41-29-16-14-27-39(41)40-28-15-17-30-42(40)43)32-46(57)55-51(36-21-8-5-9-22-36,37-23-10-6-11-24-37)38-25-12-7-13-26-38;1-18(23(27)28)17-22(26)25-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-10(11(16)9-14)7-5-6-8-15-12(17)18-13(2,3)4;1-2/h5-17,21-30,35,43-44H,18-20,31-34H2,1-4H3,(H,52,59)(H,53,58)(H,54,60)(H,55,57);2-16,18H,17H2,1H3,(H,25,26)(H,27,28);10H,5-9,14H2,1-4H3,(H,15,17);1H3/t35-,44-;18-;10-;/m000./s1/i;;;1D.
What are the key properties of tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid?
tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid has a molecular weight of 1503.88 g/mol, XLogP of 15.05, 32 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-7-amino-5-methyl-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-7-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-5-methyl-6-oxoheptyl]carbamate;deuterio(fluoro)methane;(2S)-2-methyl-4-oxo-4-(tritylamino)butanoic acid is sourced from PubChem (CID 161079517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).