(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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide

C75H126N6O26 — CID 167593371

About (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide

(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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide (PubChem CID 167593371) has the molecular formula C75H126N6O26 and a molecular weight of 1527.85 g/mol. Its IUPAC name is (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide
• PubChem CID: 167593371
• Molecular Formula: C75H126N6O26
• Molecular Weight: 1527.85 g/mol
• Exact Mass: 1526.87
• IUPAC Name: (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide
• SMILES: CC[C@H]1CC(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]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C75H126N6O26/c1-7-44-32-46(34-49(65(44)106-73-62(92)60(90)56(86)39(4)98-73)103-72-55(79-41(6)84)67(59(89)54(37-83)105-72)101-52(70(96)81-28-17-29-81)31-43-20-13-10-14-21-43)48(85)22-15-23-77-75(97)78-25-24-76-68(94)47-33-45(8-2)66(107-74-63(93)61(91)57(87)40(5)99-74)50(35-47)102-71-38(3)64(58(88)53(36-82)104-71)100-51(69(95)80-26-16-27-80)30-42-18-11-9-12-19-42/h38-40,42-47,49-67,71-74,82-83,86-93H,7-37H2,1-6H3,(H,76,94)(H,79,84)(H2,77,78,97)/t38-,39+,40+,44+,45+,46-,47?,49-,50-,51+,52+,53-,54-,55-,56-,57-,58+,59+,60-,61-,62+,63+,64-,65-,66-,67-,71-,72-,73+,74+/m1/s1
• InChIKey: ISDBRZUNTVCTDA-GHFUABHOSA-N
• XLogP: 0.03
• TPSA: 451.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.85
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide?

The IUPAC name of (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide (CID 167593371) is (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide.

What is the SMILES notation for (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide?

The canonical SMILES for (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide is CC[C@H]1CC(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]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide?

The InChIKey is ISDBRZUNTVCTDA-GHFUABHOSA-N. The full InChI is InChI=1S/C75H126N6O26/c1-7-44-32-46(34-49(65(44)106-73-62(92)60(90)56(86)39(4)98-73)103-72-55(79-41(6)84)67(59(89)54(37-83)105-72)101-52(70(96)81-28-17-29-81)31-43-20-13-10-14-21-43)48(85)22-15-23-77-75(97)78-25-24-76-68(94)47-33-45(8-2)66(107-74-63(93)61(91)57(87)40(5)99-74)50(35-47)102-71-38(3)64(58(88)53(36-82)104-71)100-51(69(95)80-26-16-27-80)30-42-18-11-9-12-19-42/h38-40,42-47,49-67,71-74,82-83,86-93H,7-37H2,1-6H3,(H,76,94)(H,79,84)(H2,77,78,97)/t38-,39+,40+,44+,45+,46-,47?,49-,50-,51+,52+,53-,54-,55-,56-,57-,58+,59+,60-,61-,62+,63+,64-,65-,66-,67-,71-,72-,73+,74+/m1/s1.

What are the key properties of (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide?

(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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide has a molecular weight of 1527.85 g/mol, XLogP of 0.03, 32 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (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-[(2S,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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide is sourced from PubChem (CID 167593371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).