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

C46H65N5O10 — CID 10974923

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1CCOC1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C46H65N5O10/c1-44(2,3)59-38(52)28-37(47-41(54)58-29-36-34-19-12-10-17-32(34)33-18-11-13-20-35(33)36)39(53)51-24-15-14-16-30(51)23-27-57-31-21-25-50(26-22-31)40(48-42(55)60-45(4,5)6)49-43(56)61-46(7,8)9/h10-13,17-20,30-31,36-37H,14-16,21-29H2,1-9H3,(H,47,54)(H,48,49,55,56)/t30?,37-/m0/s1
InChIKeyZPAHWDWBYBGBSP-AZPJNPSPSA-N
MW848.05 g/mol
LogP7.69
Rot. Bonds10

About 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

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 (PubChem CID 10974923) has the molecular formula C46H65N5O10 and a molecular weight of 848.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10974923
Molecular FormulaC46H65N5O10
Molecular Weight848.05 g/mol
Exact Mass847.47
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1CCOC1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C46H65N5O10/c1-44(2,3)59-38(52)28-37(47-41(54)58-29-36-34-19-12-10-17-32(34)33-18-11-13-20-35(33)36)39(53)51-24-15-14-16-30(51)23-27-57-31-21-25-50(26-22-31)40(48-42(55)60-45(4,5)6)49-43(56)61-46(7,8)9/h10-13,17-20,30-31,36-37H,14-16,21-29H2,1-9H3,(H,47,54)(H,48,49,55,56)/t30?,37-/m0/s1
InChIKeyZPAHWDWBYBGBSP-AZPJNPSPSA-N
XLogP7.69
TPSA174.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.05
LogP ≤ 57.69
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 (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
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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
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)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 161414616
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1CCOC1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is ZPAHWDWBYBGBSP-AZPJNPSPSA-N. The full InChI is InChI=1S/C46H65N5O10/c1-44(2,3)59-38(52)28-37(47-41(54)58-29-36-34-19-12-10-17-32(34)33-18-11-13-20-35(33)36)39(53)51-24-15-14-16-30(51)23-27-57-31-21-25-50(26-22-31)40(48-42(55)60-45(4,5)6)49-43(56)61-46(7,8)9/h10-13,17-20,30-31,36-37H,14-16,21-29H2,1-9H3,(H,47,54)(H,48,49,55,56)/t30?,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 848.05 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10974923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).