(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide

C29H54F2N8O10 — CID 155352502

IUPAC(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
SMILESCC1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCOCCON/C(N)=N/CC(F)F)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)[C@H](O)C1
InChIInChI=1S/C29H54F2N8O10/c1-15-10-21(41)28(45-14-15)49-25-19(38-26(43)20(40)4-5-32)11-18(34)24(23(25)42)48-27-17(33)3-2-16(47-27)12-36-6-7-44-8-9-46-39-29(35)37-13-22(30)31/h2,15,17-25,27-28,36,40-42H,3-14,32-34H2,1H3,(H,38,43)(H3,35,37,39)/t15?,17-,18+,19-,20+,21-,23+,24-,25+,27-,28-/m1/s1
InChIKeyUGAZUZMNUCJRGJ-VLJDVMFGSA-N
MW712.79 g/mol
LogP-3.55
Rot. Bonds19

About (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide (PubChem CID 155352502) has the molecular formula C29H54F2N8O10 and a molecular weight of 712.79 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
PubChem CID155352502
Molecular FormulaC29H54F2N8O10
Molecular Weight712.79 g/mol
Exact Mass712.39
IUPAC Name(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
SMILESCC1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCOCCON/C(N)=N/CC(F)F)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)[C@H](O)C1
InChIInChI=1S/C29H54F2N8O10/c1-15-10-21(41)28(45-14-15)49-25-19(38-26(43)20(40)4-5-32)11-18(34)24(23(25)42)48-27-17(33)3-2-16(47-27)12-36-6-7-44-8-9-46-39-29(35)37-13-22(30)31/h2,15,17-25,27-28,36,40-42H,3-14,32-34H2,1H3,(H,38,43)(H3,35,37,39)/t15?,17-,18+,19-,20+,21-,23+,24-,25+,27-,28-/m1/s1
InChIKeyUGAZUZMNUCJRGJ-VLJDVMFGSA-N
XLogP-3.55
TPSA285.67 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 5-3.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide?
The IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide (CID 155352502) is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide.
What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide?
The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide is CC1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCOCCON/C(N)=N/CC(F)F)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)[C@H](O)C1.
What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide?
The InChIKey is UGAZUZMNUCJRGJ-VLJDVMFGSA-N. The full InChI is InChI=1S/C29H54F2N8O10/c1-15-10-21(41)28(45-14-15)49-25-19(38-26(43)20(40)4-5-32)11-18(34)24(23(25)42)48-27-17(33)3-2-16(47-27)12-36-6-7-44-8-9-46-39-29(35)37-13-22(30)31/h2,15,17-25,27-28,36,40-42H,3-14,32-34H2,1H3,(H,38,43)(H3,35,37,39)/t15?,17-,18+,19-,20+,21-,23+,24-,25+,27-,28-/m1/s1.
What are the key properties of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide?
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 712.79 g/mol, XLogP of -3.55, 19 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[2-[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]oxyethoxy]ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 155352502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).