(1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide

C70H118N6O22 — CID 167579603

About (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide

(1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide (PubChem CID 167579603) has the molecular formula C70H118N6O22 and a molecular weight of 1395.73 g/mol. Its IUPAC name is (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide
• PubChem CID: 167579603
• Molecular Formula: C70H118N6O22
• Molecular Weight: 1395.73 g/mol
• Exact Mass: 1394.83
• IUPAC Name: (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide
• SMILES: CC[C@H]1C[C@@H](C(=O)NCCNC(=O)NCCCC(=O)[C@@H]2C[C@H](CC)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)N4CCC4)[C@H]3NC(C)=O)C2)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)N3CCC3)[C@H]2C)[C@@H]1OC
• InChI: InChI=1S/C70H118N6O22/c1-7-43-33-46(35-48(61(43)90-6)94-67-38(3)60(56(82)52(36-77)96-67)92-50(65(87)75-26-16-27-75)30-41-18-11-9-12-19-41)64(86)71-24-25-73-70(89)72-23-15-22-47(80)45-32-44(8-2)62(98-69-59(85)58(84)55(81)39(4)91-69)49(34-45)95-68-54(74-40(5)79)63(57(83)53(37-78)97-68)93-51(66(88)76-28-17-29-76)31-42-20-13-10-14-21-42/h38-39,41-46,48-63,67-69,77-78,81-85H,7-37H2,1-6H3,(H,71,86)(H,74,79)(H2,72,73,89)/t38-,39+,43+,44+,45-,46-,48-,49-,50+,51+,52-,53-,54-,55-,56+,57+,58-,59+,60-,61-,62-,63-,67-,68-,69-/m1/s1
• InChIKey: FLVJOKRDPQFGMC-WYTOEQBWSA-N
• XLogP: 1.83
• TPSA: 381.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.73
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide?

The IUPAC name of (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide (CID 167579603) is (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide.

What is the SMILES notation for (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide?

The canonical SMILES for (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide is CC[C@H]1C[C@@H](C(=O)NCCNC(=O)NCCCC(=O)[C@@H]2C[C@H](CC)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)N4CCC4)[C@H]3NC(C)=O)C2)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)N3CCC3)[C@H]2C)[C@@H]1OC.

What is the InChIKey of (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide?

The InChIKey is FLVJOKRDPQFGMC-WYTOEQBWSA-N. The full InChI is InChI=1S/C70H118N6O22/c1-7-43-33-46(35-48(61(43)90-6)94-67-38(3)60(56(82)52(36-77)96-67)92-50(65(87)75-26-16-27-75)30-41-18-11-9-12-19-41)64(86)71-24-25-73-70(89)72-23-15-22-47(80)45-32-44(8-2)62(98-69-59(85)58(84)55(81)39(4)91-69)49(34-45)95-68-54(74-40(5)79)63(57(83)53(37-78)97-68)93-51(66(88)76-28-17-29-76)31-42-20-13-10-14-21-42/h38-39,41-46,48-63,67-69,77-78,81-85H,7-37H2,1-6H3,(H,71,86)(H,74,79)(H2,72,73,89)/t38-,39+,43+,44+,45-,46-,48-,49-,50+,51+,52-,53-,54-,55-,56+,57+,58-,59+,60-,61-,62-,63-,67-,68-,69-/m1/s1.

What are the key properties of (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide?

(1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide has a molecular weight of 1395.73 g/mol, XLogP of 1.83, 31 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,5S)-N-[2-[[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]carbamoylamino]ethyl]-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 167579603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).