(6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

C49H64F2N9O18PS2 — CID 134566294

IUPAC(6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILESCOc1cc2c(cc1OCCP(=O)(CCOc1cc3c(cc1OC)C(=O)N1C[C@H](F)C[C@H]1C(S(=O)(=O)O)N3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCCNC(=O)CCO)NC(S(=O)(=O)O)[C@@H]1C[C@@H](F)CN1C2=O
InChIInChI=1S/C49H64F2N9O18PS2/c1-27(44(64)53-11-10-52-42(62)9-12-61)55-45(65)35(17-28-7-5-4-6-8-28)56-43(63)24-54-79(68,15-13-77-40-22-33-31(20-38(40)75-2)48(66)59-25-29(50)18-36(59)46(57-33)80(69,70)71)16-14-78-41-23-34-32(21-39(41)76-3)49(67)60-26-30(51)19-37(60)47(58-34)81(72,73)74/h4-8,20-23,27,29-30,35-37,46-47,57-58,61H,9-19,24-26H2,1-3H3,(H,52,62)(H,53,64)(H,54,68)(H,55,65)(H,56,63)(H,69,70,71)(H,72,73,74)/t27-,29+,30+,35-,36-,37-,46?,47?,79?/m0/s1
InChIKeyQYNCYJPQFSOKHF-NLSJZAFBSA-N
MW1200.20 g/mol
LogP0.26
Rot. Bonds26

About (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

(6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (PubChem CID 134566294) has the molecular formula C49H64F2N9O18PS2 and a molecular weight of 1200.20 g/mol. Its IUPAC name is (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

Molecular Properties

Compound Name(6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
PubChem CID134566294
Molecular FormulaC49H64F2N9O18PS2
Molecular Weight1200.20 g/mol
Exact Mass1199.35
IUPAC Name(6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILESCOc1cc2c(cc1OCCP(=O)(CCOc1cc3c(cc1OC)C(=O)N1C[C@H](F)C[C@H]1C(S(=O)(=O)O)N3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCCNC(=O)CCO)NC(S(=O)(=O)O)[C@@H]1C[C@@H](F)CN1C2=O
InChIInChI=1S/C49H64F2N9O18PS2/c1-27(44(64)53-11-10-52-42(62)9-12-61)55-45(65)35(17-28-7-5-4-6-8-28)56-43(63)24-54-79(68,15-13-77-40-22-33-31(20-38(40)75-2)48(66)59-25-29(50)18-36(59)46(57-33)80(69,70)71)16-14-78-41-23-34-32(21-39(41)76-3)49(67)60-26-30(51)19-37(60)47(58-34)81(72,73)74/h4-8,20-23,27,29-30,35-37,46-47,57-58,61H,9-19,24-26H2,1-3H3,(H,52,62)(H,53,64)(H,54,68)(H,55,65)(H,56,63)(H,69,70,71)(H,72,73,74)/t27-,29+,30+,35-,36-,37-,46?,47?,79?/m0/s1
InChIKeyQYNCYJPQFSOKHF-NLSJZAFBSA-N
XLogP0.26
TPSA376.07 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.20
LogP ≤ 50.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The IUPAC name of (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (CID 134566294) is (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.
What is the SMILES notation for (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The canonical SMILES for (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is COc1cc2c(cc1OCCP(=O)(CCOc1cc3c(cc1OC)C(=O)N1C[C@H](F)C[C@H]1C(S(=O)(=O)O)N3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCCNC(=O)CCO)NC(S(=O)(=O)O)[C@@H]1C[C@@H](F)CN1C2=O.
What is the InChIKey of (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The InChIKey is QYNCYJPQFSOKHF-NLSJZAFBSA-N. The full InChI is InChI=1S/C49H64F2N9O18PS2/c1-27(44(64)53-11-10-52-42(62)9-12-61)55-45(65)35(17-28-7-5-4-6-8-28)56-43(63)24-54-79(68,15-13-77-40-22-33-31(20-38(40)75-2)48(66)59-25-29(50)18-36(59)46(57-33)80(69,70)71)16-14-78-41-23-34-32(21-39(41)76-3)49(67)60-26-30(51)19-37(60)47(58-34)81(72,73)74/h4-8,20-23,27,29-30,35-37,46-47,57-58,61H,9-19,24-26H2,1-3H3,(H,52,62)(H,53,64)(H,54,68)(H,55,65)(H,56,63)(H,69,70,71)(H,72,73,74)/t27-,29+,30+,35-,36-,37-,46?,47?,79?/m0/s1.
What are the key properties of (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
(6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid has a molecular weight of 1200.20 g/mol, XLogP of 0.26, 26 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is sourced from PubChem (CID 134566294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).