(2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid

C46H67N5O11 — CID 155433250

IUPAC(2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@@H]2[C@@H](O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C(=O)O)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C46H67N5O11/c1-44(2,3)60-37(53)27-47-18-20-48(28-38(54)61-45(4,5)6)22-24-50(25-23-49(21-19-47)29-39(55)62-46(7,8)9)40-36(52)26-51(41(40)42(56)57)43(58)59-30-35-33-16-12-10-14-31(33)32-15-11-13-17-34(32)35/h10-17,35-36,40-41,52H,18-30H2,1-9H3,(H,56,57)/t36-,40+,41+/m0/s1
InChIKeyZIBJUWHNRHDFJR-DZJFOQFNSA-N
MW866.07 g/mol
LogP3.68
Rot. Bonds10

About (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid

(2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 155433250) has the molecular formula C46H67N5O11 and a molecular weight of 866.07 g/mol. Its IUPAC name is (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID155433250
Molecular FormulaC46H67N5O11
Molecular Weight866.07 g/mol
Exact Mass865.48
IUPAC Name(2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@@H]2[C@@H](O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C(=O)O)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C46H67N5O11/c1-44(2,3)60-37(53)27-47-18-20-48(28-38(54)61-45(4,5)6)22-24-50(25-23-49(21-19-47)29-39(55)62-46(7,8)9)40-36(52)26-51(41(40)42(56)57)43(58)59-30-35-33-16-12-10-14-31(33)32-15-11-13-17-34(32)35/h10-17,35-36,40-41,52H,18-30H2,1-9H3,(H,56,57)/t36-,40+,41+/m0/s1
InChIKeyZIBJUWHNRHDFJR-DZJFOQFNSA-N
XLogP3.68
TPSA178.93 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.07
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 54183247
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 169025254
(2R,3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydroxypyrrolidine-2-carboxylic acid
CID 154853066
2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 164817941
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azetidine-2-carboxylic acid
CID 163143213
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 88579622
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylic acid
CID 134224493
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid (CID 155433250) is (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@@H]2[C@@H](O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C(=O)O)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZIBJUWHNRHDFJR-DZJFOQFNSA-N. The full InChI is InChI=1S/C46H67N5O11/c1-44(2,3)60-37(53)27-47-18-20-48(28-38(54)61-45(4,5)6)22-24-50(25-23-49(21-19-47)29-39(55)62-46(7,8)9)40-36(52)26-51(41(40)42(56)57)43(58)59-30-35-33-16-12-10-14-31(33)32-15-11-13-17-34(32)35/h10-17,35-36,40-41,52H,18-30H2,1-9H3,(H,56,57)/t36-,40+,41+/m0/s1.
What are the key properties of (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?
(2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 866.07 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155433250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).