4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate

C83H117N6O26- — CID 162711164

About 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate

4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate (PubChem CID 162711164) has the molecular formula C83H117N6O26- and a molecular weight of 1614.86 g/mol. Its IUPAC name is 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate
• PubChem CID: 162711164
• Molecular Formula: C83H117N6O26-
• Molecular Weight: 1614.86 g/mol
• Exact Mass: 1613.80
• IUPAC Name: 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate
• SMILES: CCOCCNC(=O)CCC(CCC(=O)NCCOCC)(CCC(=O)NCCOCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)NC(=O)CCCCCCCCC(=O)Nc1cc(COC(=O)CCC(=O)[O-])cc(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c1
• InChI: InChI=1S/C83H118N6O26/c1-9-104-43-40-84-71(94)34-37-82(38-35-72(95)85-41-44-105-10-2,39-36-73(96)86-42-45-106-46-47-107-48-49-108-50-51-109-81-78(87-58(3)90)80(114-61(6)93)79(113-60(5)92)70(115-81)57-110-59(4)91)89-75(98)23-19-14-12-11-13-18-22-74(97)88-67-53-62(55-111-77(101)33-32-76(99)100)52-63(54-67)56-112-83(64-20-16-15-17-21-64,65-24-28-68(102-7)29-25-65)66-26-30-69(103-8)31-27-66/h15-17,20-21,24-31,52-54,70,78-81H,9-14,18-19,22-23,32-51,55-57H2,1-8H3,(H,84,94)(H,85,95)(H,86,96)(H,87,90)(H,88,97)(H,89,98)(H,99,100)/p-1
• InChIKey: PKQFSJPEGHJWCR-UHFFFAOYSA-M
• XLogP: 6.18
• TPSA: 412.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 59
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1614.86
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate?

The IUPAC name of 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate (CID 162711164) is 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate.

What is the SMILES notation for 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate?

The canonical SMILES for 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate is CCOCCNC(=O)CCC(CCC(=O)NCCOCC)(CCC(=O)NCCOCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)NC(=O)CCCCCCCCC(=O)Nc1cc(COC(=O)CCC(=O)[O-])cc(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c1.

What is the InChIKey of 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate?

The InChIKey is PKQFSJPEGHJWCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C83H118N6O26/c1-9-104-43-40-84-71(94)34-37-82(38-35-72(95)85-41-44-105-10-2,39-36-73(96)86-42-45-106-46-47-107-48-49-108-50-51-109-81-78(87-58(3)90)80(114-61(6)93)79(113-60(5)92)70(115-81)57-110-59(4)91)89-75(98)23-19-14-12-11-13-18-22-74(97)88-67-53-62(55-111-77(101)33-32-76(99)100)52-63(54-67)56-112-83(64-20-16-15-17-21-64,65-24-28-68(102-7)29-25-65)66-26-30-69(103-8)31-27-66/h15-17,20-21,24-31,52-54,70,78-81H,9-14,18-19,22-23,32-51,55-57H2,1-8H3,(H,84,94)(H,85,95)(H,86,96)(H,87,90)(H,88,97)(H,89,98)(H,99,100)/p-1.

What are the key properties of 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate?

4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate has a molecular weight of 1614.86 g/mol, XLogP of 6.18, 59 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate is sourced from PubChem (CID 162711164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).