tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C47H67N5O10 — CID 10952981

IUPACtert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC[C@H]1CCOC1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C47H67N5O10/c1-45(2,3)60-39(53)22-21-38(48-42(55)59-30-37-35-19-12-10-17-33(35)34-18-11-13-20-36(34)37)40(54)52-26-15-14-16-31(52)25-29-58-32-23-27-51(28-24-32)41(49-43(56)61-46(4,5)6)50-44(57)62-47(7,8)9/h10-13,17-20,31-32,37-38H,14-16,21-30H2,1-9H3,(H,48,55)(H,49,50,56,57)/t31-,38-/m0/s1
InChIKeyFMISRRLKRPVCLL-PLGUFQJHSA-N
MW862.08 g/mol
LogP8.08
Rot. Bonds11

About tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 10952981) has the molecular formula C47H67N5O10 and a molecular weight of 862.08 g/mol. Its IUPAC name is tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
PubChem CID10952981
Molecular FormulaC47H67N5O10
Molecular Weight862.08 g/mol
Exact Mass861.49
IUPAC Nametert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC[C@H]1CCOC1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C47H67N5O10/c1-45(2,3)60-39(53)22-21-38(48-42(55)59-30-37-35-19-12-10-17-33(35)34-18-11-13-20-36(34)37)40(54)52-26-15-14-16-31(52)25-29-58-32-23-27-51(28-24-32)41(49-43(56)61-46(4,5)6)50-44(57)62-47(7,8)9/h10-13,17-20,31-32,37-38H,14-16,21-30H2,1-9H3,(H,48,55)(H,49,50,56,57)/t31-,38-/m0/s1
InChIKeyFMISRRLKRPVCLL-PLGUFQJHSA-N
XLogP8.08
TPSA174.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.08
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 10974923
tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate
CID 67556951
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
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-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 177491661
2-[(2R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetic acid
CID 165481439
tert-butyl (2R)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 163320962
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
(2S)-4-cyclopentyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 169025300
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 10952981) is tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC[C@H]1CCOC1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The InChIKey is FMISRRLKRPVCLL-PLGUFQJHSA-N. The full InChI is InChI=1S/C47H67N5O10/c1-45(2,3)60-39(53)22-21-38(48-42(55)59-30-37-35-19-12-10-17-33(35)34-18-11-13-20-36(34)37)40(54)52-26-15-14-16-31(52)25-29-58-32-23-27-51(28-24-32)41(49-43(56)61-46(4,5)6)50-44(57)62-47(7,8)9/h10-13,17-20,31-32,37-38H,14-16,21-30H2,1-9H3,(H,48,55)(H,49,50,56,57)/t31-,38-/m0/s1.
What are the key properties of tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 862.08 g/mol, XLogP of 8.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 10952981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).