methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate

C43H43N3O13 — CID 159870852

IUPACmethyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)c3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C43H43N3O13/c1-24-25(2)42(59-39(41(50)54-4)38(24)57-26(3)47)58-36-18-13-27(22-55-40(49)28-14-16-29(17-15-28)46(52)53)21-35(36)45-37(48)19-20-44-43(51)56-23-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-18,21,24-25,34,38-39,42H,19-20,22-23H2,1-4H3,(H,44,51)(H,45,48)/t24-,25-,38+,39+,42-/m1/s1
InChIKeyDMBRDBWRVFHIMK-CCXKMQNRSA-N
MW809.82 g/mol
LogP6.30
Rot. Bonds14

About methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate (PubChem CID 159870852) has the molecular formula C43H43N3O13 and a molecular weight of 809.82 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate
PubChem CID159870852
Molecular FormulaC43H43N3O13
Molecular Weight809.82 g/mol
Exact Mass809.28
IUPAC Namemethyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)c3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C43H43N3O13/c1-24-25(2)42(59-39(41(50)54-4)38(24)57-26(3)47)58-36-18-13-27(22-55-40(49)28-14-16-29(17-15-28)46(52)53)21-35(36)45-37(48)19-20-44-43(51)56-23-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-18,21,24-25,34,38-39,42H,19-20,22-23H2,1-4H3,(H,44,51)(H,45,48)/t24-,25-,38+,39+,42-/m1/s1
InChIKeyDMBRDBWRVFHIMK-CCXKMQNRSA-N
XLogP6.30
TPSA207.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.82
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129079935
methyl 3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 72569808
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 158320920
2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 129073262
[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate
CID 118191071
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-[[3-[4-[4-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]butyl]piperidine-1-carbonyl]phenyl]carbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 158994998
methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 162745250
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121386858
(6aS)-3-[5-[[(6aS)-6-hydroxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-6-hydroxy-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;methyl (3S,4S,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 159117386
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121451492
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 121376194
[4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate
CID 175625631

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate (CID 159870852) is methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)c3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is DMBRDBWRVFHIMK-CCXKMQNRSA-N. The full InChI is InChI=1S/C43H43N3O13/c1-24-25(2)42(59-39(41(50)54-4)38(24)57-26(3)47)58-36-18-13-27(22-55-40(49)28-14-16-29(17-15-28)46(52)53)21-35(36)45-37(48)19-20-44-43(51)56-23-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-18,21,24-25,34,38-39,42H,19-20,22-23H2,1-4H3,(H,44,51)(H,45,48)/t24-,25-,38+,39+,42-/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate?
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 809.82 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 159870852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).