tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid

C104H132N16O30 — CID 91271702

IUPACtert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid
SMILESCC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CNC(=O)OC(C)(C)C)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CNC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2-c2ccccc21.CCN(CC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(C)=O)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H50N6O11.C36H47N5O10.C30H35N5O9/c1-23(45)17-40-34(50)29(16-33(49)54-37(2,3)4)43-30(46)18-39-31(47)20-44(22-42-36(52)55-38(5,6)7)32(48)19-41-35(51)53-21-28-26-14-10-8-12-24(26)25-13-9-11-15-27(25)28;1-22(42)17-38-32(46)28(16-31(45)50-35(2,3)4)40-29(43)18-37-30(44)19-41(21-39-33(47)51-36(5,6)7)34(48)49-20-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27;1-3-35(16-26(38)31-14-25(37)34-24(12-28(40)41)29(42)32-13-18(2)36)27(39)15-33-30(43)44-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h8-15,28-29H,16-22H2,1-7H3,(H,39,47)(H,40,50)(H,41,51)(H,42,52)(H,43,46);8-15,27-28H,16-21H2,1-7H3,(H,37,44)(H,38,46)(H,39,47)(H,40,43);4-11,23-24H,3,12-17H2,1-2H3,(H,31,38)(H,32,42)(H,33,43)(H,34,37)(H,40,41)
InChIKeyFAXNIBFVPNZYKX-UHFFFAOYSA-N
MW2086.28 g/mol
LogP4.79
Rot. Bonds45

About tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid

tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid (PubChem CID 91271702) has the molecular formula C104H132N16O30 and a molecular weight of 2086.28 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid
PubChem CID91271702
Molecular FormulaC104H132N16O30
Molecular Weight2086.28 g/mol
Exact Mass2084.93
IUPAC Nametert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid
SMILESCC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CNC(=O)OC(C)(C)C)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CNC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2-c2ccccc21.CCN(CC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(C)=O)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H50N6O11.C36H47N5O10.C30H35N5O9/c1-23(45)17-40-34(50)29(16-33(49)54-37(2,3)4)43-30(46)18-39-31(47)20-44(22-42-36(52)55-38(5,6)7)32(48)19-41-35(51)53-21-28-26-14-10-8-12-24(26)25-13-9-11-15-27(25)28;1-22(42)17-38-32(46)28(16-31(45)50-35(2,3)4)40-29(43)18-37-30(44)19-41(21-39-33(47)51-36(5,6)7)34(48)49-20-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27;1-3-35(16-26(38)31-14-25(37)34-24(12-28(40)41)29(42)32-13-18(2)36)27(39)15-33-30(43)44-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h8-15,28-29H,16-22H2,1-7H3,(H,39,47)(H,40,50)(H,41,51)(H,42,52)(H,43,46);8-15,27-28H,16-21H2,1-7H3,(H,37,44)(H,38,46)(H,39,47)(H,40,43);4-11,23-24H,3,12-17H2,1-2H3,(H,31,38)(H,32,42)(H,33,43)(H,34,37)(H,40,41)
InChIKeyFAXNIBFVPNZYKX-UHFFFAOYSA-N
XLogP4.79
TPSA626.49 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds45
Heavy Atoms150
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.28
LogP ≤ 54.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid?
The IUPAC name of tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid (CID 91271702) is tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid.
What is the SMILES notation for tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid?
The canonical SMILES for tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid is CC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CNC(=O)OC(C)(C)C)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CNC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2-c2ccccc21.CCN(CC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(C)=O)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid?
The InChIKey is FAXNIBFVPNZYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O11.C36H47N5O10.C30H35N5O9/c1-23(45)17-40-34(50)29(16-33(49)54-37(2,3)4)43-30(46)18-39-31(47)20-44(22-42-36(52)55-38(5,6)7)32(48)19-41-35(51)53-21-28-26-14-10-8-12-24(26)25-13-9-11-15-27(25)28;1-22(42)17-38-32(46)28(16-31(45)50-35(2,3)4)40-29(43)18-37-30(44)19-41(21-39-33(47)51-36(5,6)7)34(48)49-20-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27;1-3-35(16-26(38)31-14-25(37)34-24(12-28(40)41)29(42)32-13-18(2)36)27(39)15-33-30(43)44-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h8-15,28-29H,16-22H2,1-7H3,(H,39,47)(H,40,50)(H,41,51)(H,42,52)(H,43,46);8-15,27-28H,16-21H2,1-7H3,(H,37,44)(H,38,46)(H,39,47)(H,40,43);4-11,23-24H,3,12-17H2,1-2H3,(H,31,38)(H,32,42)(H,33,43)(H,34,37)(H,40,41).
What are the key properties of tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid?
tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid has a molecular weight of 2086.28 g/mol, XLogP of 4.79, 45 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid is sourced from PubChem (CID 91271702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).