tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate

C46H66N4O11 — CID 158134277

IUPACtert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate
SMILESCCC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C46H66N4O11/c1-7-40(52)38(18-12-23-48-44(47)56)49-43(55)36(30(2)3)28-31(51)22-25-59-27-26-58-24-13-19-41(53)39(20-21-42(54)61-46(4,5)6)50-45(57)60-29-37-34-16-10-8-14-32(34)33-15-9-11-17-35(33)37/h8-11,14-17,30,36-39H,7,12-13,18-29H2,1-6H3,(H,49,55)(H,50,57)(H3,47,48,56)/t36?,38-,39-/m0/s1
InChIKeyOMQWUBYYXYRJQU-KNGCUHSESA-N
MW851.05 g/mol
LogP5.93
Rot. Bonds28

About tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate

tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate (PubChem CID 158134277) has the molecular formula C46H66N4O11 and a molecular weight of 851.05 g/mol. Its IUPAC name is tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate.

Molecular Properties

Compound Nametert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate
PubChem CID158134277
Molecular FormulaC46H66N4O11
Molecular Weight851.05 g/mol
Exact Mass850.47
IUPAC Nametert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate
SMILESCCC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C46H66N4O11/c1-7-40(52)38(18-12-23-48-44(47)56)49-43(55)36(30(2)3)28-31(51)22-25-59-27-26-58-24-13-19-41(53)39(20-21-42(54)61-46(4,5)6)50-45(57)60-29-37-34-16-10-8-14-32(34)33-15-9-11-17-35(33)37/h8-11,14-17,30,36-39H,7,12-13,18-29H2,1-6H3,(H,49,55)(H,50,57)(H3,47,48,56)/t36?,38-,39-/m0/s1
InChIKeyOMQWUBYYXYRJQU-KNGCUHSESA-N
XLogP5.93
TPSA218.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.05
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate with MolForge

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Related Compounds

(4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid
CID 158733484
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 176671628
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate
CID 159903041
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736233
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate?
The IUPAC name of tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate (CID 158134277) is tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate.
What is the SMILES notation for tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate?
The canonical SMILES for tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate is CCC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate?
The InChIKey is OMQWUBYYXYRJQU-KNGCUHSESA-N. The full InChI is InChI=1S/C46H66N4O11/c1-7-40(52)38(18-12-23-48-44(47)56)49-43(55)36(30(2)3)28-31(51)22-25-59-27-26-58-24-13-19-41(53)39(20-21-42(54)61-46(4,5)6)50-45(57)60-29-37-34-16-10-8-14-32(34)33-15-9-11-17-35(33)37/h8-11,14-17,30,36-39H,7,12-13,18-29H2,1-6H3,(H,49,55)(H,50,57)(H3,47,48,56)/t36?,38-,39-/m0/s1.
What are the key properties of tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate?
tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate has a molecular weight of 851.05 g/mol, XLogP of 5.93, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate is sourced from PubChem (CID 158134277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).