9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate

C64H86N2O14 — CID 159867098

IUPAC9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(OC)OC(=O)O)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.CC[C@H](C)[C@@H]([C@H](OC)OC(=O)OC(C)(C)C)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C34H47NO7.C30H39NO7/c1-10-22(4)30(32(39-9)41-33(38)42-34(5,6)7)35(8)31(37)27(21(2)3)19-29(36)40-20-28-25-17-13-11-15-23(25)24-16-12-14-18-26(24)28;1-7-19(4)27(29(36-6)38-30(34)35)31(5)28(33)24(18(2)3)16-26(32)37-17-25-22-14-10-8-12-20(22)21-13-9-11-15-23(21)25/h11-18,21-22,27-28,30,32H,10,19-20H2,1-9H3;8-15,18-19,24-25,27,29H,7,16-17H2,1-6H3,(H,34,35)/t22-,27-,30-,32+;19-,24-,27-,29?/m00/s1
InChIKeyNRWFREVSYTTZOD-WQOSCHQMSA-N
MW1107.39 g/mol
LogP12.35
Rot. Bonds24

About 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate

9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate (PubChem CID 159867098) has the molecular formula C64H86N2O14 and a molecular weight of 1107.39 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate
PubChem CID159867098
Molecular FormulaC64H86N2O14
Molecular Weight1107.39 g/mol
Exact Mass1106.61
IUPAC Name9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(OC)OC(=O)O)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.CC[C@H](C)[C@@H]([C@H](OC)OC(=O)OC(C)(C)C)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C34H47NO7.C30H39NO7/c1-10-22(4)30(32(39-9)41-33(38)42-34(5,6)7)35(8)31(37)27(21(2)3)19-29(36)40-20-28-25-17-13-11-15-23(25)24-16-12-14-18-26(24)28;1-7-19(4)27(29(36-6)38-30(34)35)31(5)28(33)24(18(2)3)16-26(32)37-17-25-22-14-10-8-12-20(22)21-13-9-11-15-23(21)25/h11-18,21-22,27-28,30,32H,10,19-20H2,1-9H3;8-15,18-19,24-25,27,29H,7,16-17H2,1-6H3,(H,34,35)/t22-,27-,30-,32+;19-,24-,27-,29?/m00/s1
InChIKeyNRWFREVSYTTZOD-WQOSCHQMSA-N
XLogP12.35
TPSA193.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.39
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate with MolForge

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Related Compounds

tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate
CID 159173056
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
(4S,5S)-4-[[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 157260917
tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 131731846
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine
CID 162054956
5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate
CID 167704359
tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid
CID 164969436
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
CID 118577819

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate (CID 159867098) is 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate is CC[C@H](C)[C@@H](C(OC)OC(=O)O)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.CC[C@H](C)[C@@H]([C@H](OC)OC(=O)OC(C)(C)C)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate?
The InChIKey is NRWFREVSYTTZOD-WQOSCHQMSA-N. The full InChI is InChI=1S/C34H47NO7.C30H39NO7/c1-10-22(4)30(32(39-9)41-33(38)42-34(5,6)7)35(8)31(37)27(21(2)3)19-29(36)40-20-28-25-17-13-11-15-23(25)24-16-12-14-18-26(24)28;1-7-19(4)27(29(36-6)38-30(34)35)31(5)28(33)24(18(2)3)16-26(32)37-17-25-22-14-10-8-12-20(22)21-13-9-11-15-23(21)25/h11-18,21-22,27-28,30,32H,10,19-20H2,1-9H3;8-15,18-19,24-25,27,29H,7,16-17H2,1-6H3,(H,34,35)/t22-,27-,30-,32+;19-,24-,27-,29?/m00/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate?
9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate has a molecular weight of 1107.39 g/mol, XLogP of 12.35, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate is sourced from PubChem (CID 159867098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).