benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate

C41H51F6N9O13 — CID 167221759

IUPACbenzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate
SMILESO=C(CCOCC(COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)CC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C41H51F6N9O13/c42-40(43,44)28-13-48-15-30(55-28)53-24-20-67-26(38(63)36(24)61)11-50-32(57)6-8-65-18-23(52-34(59)10-35(60)69-17-22-4-2-1-3-5-22)19-66-9-7-33(58)51-12-27-39(64)37(62)25(21-68-27)54-31-16-49-14-29(56-31)41(45,46)47/h1-5,13-16,23-27,36-39,61-64H,6-12,17-21H2,(H,50,57)(H,51,58)(H,52,59)(H,53,55)(H,54,56)/t24-,25-,26+,27+,36+,37+,38-,39-/m0/s1
InChIKeyYORFWDUBKPCWBR-KLZOHTSKSA-N
MW991.90 g/mol
LogP-0.53
Rot. Bonds23

About benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate

benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate (PubChem CID 167221759) has the molecular formula C41H51F6N9O13 and a molecular weight of 991.90 g/mol. Its IUPAC name is benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate
PubChem CID167221759
Molecular FormulaC41H51F6N9O13
Molecular Weight991.90 g/mol
Exact Mass991.35
IUPAC Namebenzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate
SMILESO=C(CCOCC(COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)CC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C41H51F6N9O13/c42-40(43,44)28-13-48-15-30(55-28)53-24-20-67-26(38(63)36(24)61)11-50-32(57)6-8-65-18-23(52-34(59)10-35(60)69-17-22-4-2-1-3-5-22)19-66-9-7-33(58)51-12-27-39(64)37(62)25(21-68-27)54-31-16-49-14-29(56-31)41(45,46)47/h1-5,13-16,23-27,36-39,61-64H,6-12,17-21H2,(H,50,57)(H,51,58)(H,52,59)(H,53,55)(H,54,56)/t24-,25-,26+,27+,36+,37+,38-,39-/m0/s1
InChIKeyYORFWDUBKPCWBR-KLZOHTSKSA-N
XLogP-0.53
TPSA307.06 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.90
LogP ≤ 5-0.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate?
The IUPAC name of benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate (CID 167221759) is benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate.
What is the SMILES notation for benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate?
The canonical SMILES for benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate is O=C(CCOCC(COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)CC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate?
The InChIKey is YORFWDUBKPCWBR-KLZOHTSKSA-N. The full InChI is InChI=1S/C41H51F6N9O13/c42-40(43,44)28-13-48-15-30(55-28)53-24-20-67-26(38(63)36(24)61)11-50-32(57)6-8-65-18-23(52-34(59)10-35(60)69-17-22-4-2-1-3-5-22)19-66-9-7-33(58)51-12-27-39(64)37(62)25(21-68-27)54-31-16-49-14-29(56-31)41(45,46)47/h1-5,13-16,23-27,36-39,61-64H,6-12,17-21H2,(H,50,57)(H,51,58)(H,52,59)(H,53,55)(H,54,56)/t24-,25-,26+,27+,36+,37+,38-,39-/m0/s1.
What are the key properties of benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate?
benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate has a molecular weight of 991.90 g/mol, XLogP of -0.53, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate is sourced from PubChem (CID 167221759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).