methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate

C48H58BrN5O14 — CID 162768319

IUPACmethyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](CCc2cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)ccc2CBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C48H58BrN5O14/c1-25(2)39(54-48(62)64-24-36-34-14-9-7-12-32(34)33-13-8-10-15-35(33)36)45(59)53-37(16-11-21-51-47(50)61)44(58)52-31-19-17-30(23-49)29(22-31)18-20-38-40(65-26(3)55)41(66-27(4)56)42(67-28(5)57)43(68-38)46(60)63-6/h7-10,12-15,17,19,22,25,36-43H,11,16,18,20-21,23-24H2,1-6H3,(H,52,58)(H,53,59)(H,54,62)(H3,50,51,61)/t37-,38-,39-,40-,41+,42-,43-/m0/s1
InChIKeyWHAMELKHNHGSPZ-PMHRFVFWSA-N
MW1008.92 g/mol
LogP4.68
Rot. Bonds20

About methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate

methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate (PubChem CID 162768319) has the molecular formula C48H58BrN5O14 and a molecular weight of 1008.92 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate
PubChem CID162768319
Molecular FormulaC48H58BrN5O14
Molecular Weight1008.92 g/mol
Exact Mass1007.32
IUPAC Namemethyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](CCc2cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)ccc2CBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C48H58BrN5O14/c1-25(2)39(54-48(62)64-24-36-34-14-9-7-12-32(34)33-13-8-10-15-35(33)36)45(59)53-37(16-11-21-51-47(50)61)44(58)52-31-19-17-30(23-49)29(22-31)18-20-38-40(65-26(3)55)41(66-27(4)56)42(67-28(5)57)43(68-38)46(60)63-6/h7-10,12-15,17,19,22,25,36-43H,11,16,18,20-21,23-24H2,1-6H3,(H,52,58)(H,53,59)(H,54,62)(H3,50,51,61)/t37-,38-,39-,40-,41+,42-,43-/m0/s1
InChIKeyWHAMELKHNHGSPZ-PMHRFVFWSA-N
XLogP4.68
TPSA266.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.92
LogP ≤ 54.68
H-Bond Donors ≤ 55
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate
CID 175266940
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
CID 175415142
S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate
CID 167525375
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162768318
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate
CID 169013557
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
prop-2-enyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 155783827
[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid
CID 175361794
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
CID 137034083

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate (CID 162768319) is methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](CCc2cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)ccc2CBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate?
The InChIKey is WHAMELKHNHGSPZ-PMHRFVFWSA-N. The full InChI is InChI=1S/C48H58BrN5O14/c1-25(2)39(54-48(62)64-24-36-34-14-9-7-12-32(34)33-13-8-10-15-35(33)36)45(59)53-37(16-11-21-51-47(50)61)44(58)52-31-19-17-30(23-49)29(22-31)18-20-38-40(65-26(3)55)41(66-27(4)56)42(67-28(5)57)43(68-38)46(60)63-6/h7-10,12-15,17,19,22,25,36-43H,11,16,18,20-21,23-24H2,1-6H3,(H,52,58)(H,53,59)(H,54,62)(H3,50,51,61)/t37-,38-,39-,40-,41+,42-,43-/m0/s1.
What are the key properties of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate?
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate has a molecular weight of 1008.92 g/mol, XLogP of 4.68, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate is sourced from PubChem (CID 162768319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).