methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate

C37H45N3O6 — CID 146347399

IUPACmethyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC[C@H](Cc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)NC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C37H45N3O6/c1-36(2,3)46-35(43)40-27(23-38-37(33(41)44-4)20-10-5-11-21-37)22-25-16-18-26(19-17-25)39-34(42)45-24-32-30-14-8-6-12-28(30)29-13-7-9-15-31(29)32/h6-9,12-19,27,32,38H,5,10-11,20-24H2,1-4H3,(H,39,42)(H,40,43)/t27-/m0/s1
InChIKeyRIYMZAXTBADOPB-MHZLTWQESA-N
MW627.78 g/mol
LogP6.95
Rot. Bonds10

About methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate (PubChem CID 146347399) has the molecular formula C37H45N3O6 and a molecular weight of 627.78 g/mol. Its IUPAC name is methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate
PubChem CID146347399
Molecular FormulaC37H45N3O6
Molecular Weight627.78 g/mol
Exact Mass627.33
IUPAC Namemethyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC[C@H](Cc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)NC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C37H45N3O6/c1-36(2,3)46-35(43)40-27(23-38-37(33(41)44-4)20-10-5-11-21-37)22-25-16-18-26(19-17-25)39-34(42)45-24-32-30-14-8-6-12-28(30)29-13-7-9-15-31(29)32/h6-9,12-19,27,32,38H,5,10-11,20-24H2,1-4H3,(H,39,42)(H,40,43)/t27-/m0/s1
InChIKeyRIYMZAXTBADOPB-MHZLTWQESA-N
XLogP6.95
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate
CID 146347369
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457427
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 7021126
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate
CID 174613117
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68762660

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate (CID 146347399) is methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC[C@H](Cc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)NC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate?
The InChIKey is RIYMZAXTBADOPB-MHZLTWQESA-N. The full InChI is InChI=1S/C37H45N3O6/c1-36(2,3)46-35(43)40-27(23-38-37(33(41)44-4)20-10-5-11-21-37)22-25-16-18-26(19-17-25)39-34(42)45-24-32-30-14-8-6-12-28(30)29-13-7-9-15-31(29)32/h6-9,12-19,27,32,38H,5,10-11,20-24H2,1-4H3,(H,39,42)(H,40,43)/t27-/m0/s1.
What are the key properties of methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate has a molecular weight of 627.78 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 146347399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).