N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide

C68H121N7O25 — CID 158887605

About N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide

N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide (PubChem CID 158887605) has the molecular formula C68H121N7O25 and a molecular weight of 1436.74 g/mol. Its IUPAC name is N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide.

Molecular Properties

• Compound Name: N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide
• PubChem CID: 158887605
• Molecular Formula: C68H121N7O25
• Molecular Weight: 1436.74 g/mol
• Exact Mass: 1435.84
• IUPAC Name: N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide
• SMILES: COCCC(=O)CCCC(=O)NCCCCC(C(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)N(CC(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)C(=O)NCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C68H121N7O25/c1-44-59(87)61(89)51(41-76)98-65(44)95-36-17-5-8-26-55(84)70-33-16-13-25-50(82)49(24-12-15-32-71-57(86)29-20-23-47(80)30-39-94-4)75(68(93)73-35-21-34-72-56(85)28-9-6-18-37-96-66-45(2)60(88)62(90)52(42-77)99-66)40-48(81)22-11-14-31-69-54(83)27-10-7-19-38-97-67-58(74-46(3)79)64(92)63(91)53(43-78)100-67/h44-45,49,51-53,58-67,76-78,87-92H,5-43H2,1-4H3,(H,69,83)(H,70,84)(H,71,86)(H,72,85)(H,73,93)(H,74,79)/t44?,45?,49?,51?,52?,53?,58?,59-,60-,61+,62+,63+,64-,65-,66-,67-/m1/s1
• InChIKey: GYTYATBKBOZQOU-XASMFIRESA-N
• XLogP: -0.53
• TPSA: 475.73 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 55
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.74
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide?

The IUPAC name of N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide (CID 158887605) is N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide.

What is the SMILES notation for N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide?

The canonical SMILES for N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide is COCCC(=O)CCCC(=O)NCCCCC(C(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)N(CC(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)C(=O)NCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide?

The InChIKey is GYTYATBKBOZQOU-XASMFIRESA-N. The full InChI is InChI=1S/C68H121N7O25/c1-44-59(87)61(89)51(41-76)98-65(44)95-36-17-5-8-26-55(84)70-33-16-13-25-50(82)49(24-12-15-32-71-57(86)29-20-23-47(80)30-39-94-4)75(68(93)73-35-21-34-72-56(85)28-9-6-18-37-96-66-45(2)60(88)62(90)52(42-77)99-66)40-48(81)22-11-14-31-69-54(83)27-10-7-19-38-97-67-58(74-46(3)79)64(92)63(91)53(43-78)100-67/h44-45,49,51-53,58-67,76-78,87-92H,5-43H2,1-4H3,(H,69,83)(H,70,84)(H,71,86)(H,72,85)(H,73,93)(H,74,79)/t44?,45?,49?,51?,52?,53?,58?,59-,60-,61+,62+,63+,64-,65-,66-,67-/m1/s1.

What are the key properties of N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide?

N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide has a molecular weight of 1436.74 g/mol, XLogP of -0.53, 55 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylcarbamoyl]amino]-10-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-6-oxodecyl]-7-methoxy-5-oxoheptanamide is sourced from PubChem (CID 158887605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).