2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate

C56H62N4O14 — CID 177467444

IUPAC2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1([C@]2(C(=O)OC)C(C(=O)OCCNC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)C2(C)C)C(C(=O)OCCNC(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)C1(C)C
InChIInChI=1S/C56H62N4O14/c1-31(59-51(67)73-29-41-37-21-13-9-17-33(37)34-18-10-14-22-38(34)41)45(61)57-25-27-71-47(63)43-53(3,4)55(43,49(65)69-7)56(50(66)70-8)44(54(56,5)6)48(64)72-28-26-58-46(62)32(2)60-52(68)74-30-42-39-23-15-11-19-35(39)36-20-12-16-24-40(36)42/h9-24,31-32,41-44H,25-30H2,1-8H3,(H,57,61)(H,58,62)(H,59,67)(H,60,68)/t31-,32-,43?,44?,55-,56-/m0/s1
InChIKeyWQOBRVJSBBKHGO-YVXVDGHNSA-N
MW1015.13 g/mol
LogP5.79
Rot. Bonds19

About 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate

2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate (PubChem CID 177467444) has the molecular formula C56H62N4O14 and a molecular weight of 1015.13 g/mol. Its IUPAC name is 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate
PubChem CID177467444
Molecular FormulaC56H62N4O14
Molecular Weight1015.13 g/mol
Exact Mass1014.43
IUPAC Name2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1([C@]2(C(=O)OC)C(C(=O)OCCNC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)C2(C)C)C(C(=O)OCCNC(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)C1(C)C
InChIInChI=1S/C56H62N4O14/c1-31(59-51(67)73-29-41-37-21-13-9-17-33(37)34-18-10-14-22-38(34)41)45(61)57-25-27-71-47(63)43-53(3,4)55(43,49(65)69-7)56(50(66)70-8)44(54(56,5)6)48(64)72-28-26-58-46(62)32(2)60-52(68)74-30-42-39-23-15-11-19-35(39)36-20-12-16-24-40(36)42/h9-24,31-32,41-44H,25-30H2,1-8H3,(H,57,61)(H,58,62)(H,59,67)(H,60,68)/t31-,32-,43?,44?,55-,56-/m0/s1
InChIKeyWQOBRVJSBBKHGO-YVXVDGHNSA-N
XLogP5.79
TPSA240.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.13
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
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9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 12967892
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methoxybutanoic acid
CID 165447658
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate (CID 177467444) is 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate is COC(=O)[C@@]1([C@]2(C(=O)OC)C(C(=O)OCCNC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)C2(C)C)C(C(=O)OCCNC(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)C1(C)C.
What is the InChIKey of 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate?
The InChIKey is WQOBRVJSBBKHGO-YVXVDGHNSA-N. The full InChI is InChI=1S/C56H62N4O14/c1-31(59-51(67)73-29-41-37-21-13-9-17-33(37)34-18-10-14-22-38(34)41)45(61)57-25-27-71-47(63)43-53(3,4)55(43,49(65)69-7)56(50(66)70-8)44(54(56,5)6)48(64)72-28-26-58-46(62)32(2)60-52(68)74-30-42-39-23-15-11-19-35(39)36-20-12-16-24-40(36)42/h9-24,31-32,41-44H,25-30H2,1-8H3,(H,57,61)(H,58,62)(H,59,67)(H,60,68)/t31-,32-,43?,44?,55-,56-/m0/s1.
What are the key properties of 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate?
2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate has a molecular weight of 1015.13 g/mol, XLogP of 5.79, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 177467444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).