4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

C125H184N12O47 — CID 172518127

About 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 172518127) has the molecular formula C125H184N12O47 and a molecular weight of 2606.88 g/mol. Its IUPAC name is 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 172518127
• Molecular Formula: C125H184N12O47
• Molecular Weight: 2606.88 g/mol
• Exact Mass: 2605.24
• IUPAC Name: 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCCCCCC(=O)N[C@@H]2O[C@H](COCCC(=O)NCCCNC(=O)CCCCO[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@@H](OCCC(=O)NCCCNC(=O)CCCCO[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H](OCCC(=O)NCCCNC(=O)CCCCO[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C125H184N12O47/c1-75(138)132-109-117(166-67-55-104(156)131-61-35-58-128-101(153)40-29-32-64-169-124-112(135-78(4)141)120(179-87(13)150)116(176-84(10)147)98(184-124)74-172-81(7)144)113(165-66-54-103(155)130-60-34-57-127-100(152)39-28-31-63-168-123-111(134-77(3)140)119(178-86(12)149)115(175-83(9)146)97(183-123)73-171-80(6)143)95(71-164-65-53-102(154)129-59-33-56-126-99(151)38-27-30-62-167-122-110(133-76(2)139)118(177-85(11)148)114(174-82(8)145)96(182-122)72-170-79(5)142)181-121(109)136-105(157)41-25-20-18-16-17-19-21-26-42-106(158)137-69-94(180-108(161)52-51-107(159)160)68-91(137)70-173-125(88-36-23-22-24-37-88,89-43-47-92(162-14)48-44-89)90-45-49-93(163-15)50-46-90/h22-24,36-37,43-50,91,94-98,109-124H,16-21,25-35,38-42,51-74H2,1-15H3,(H,126,151)(H,127,152)(H,128,153)(H,129,154)(H,130,155)(H,131,156)(H,132,138)(H,133,139)(H,134,140)(H,135,141)(H,136,157)(H,159,160)/t91-,94+,95+,96+,97+,98+,109+,110+,111+,112+,113+,114-,115-,116-,117+,118+,119+,120+,121+,122+,123+,124+/m0/s1
• InChIKey: CBSDGAWCPLGKPZ-FJHQMQDOSA-N
• XLogP: 3.99
• TPSA: 760.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 46
• Rotatable Bonds: 83
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2606.88
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	46

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-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 172518127) is 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCCCCCC(=O)N[C@@H]2O[C@H](COCCC(=O)NCCCNC(=O)CCCCO[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@@H](OCCC(=O)NCCCNC(=O)CCCCO[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H](OCCC(=O)NCCCNC(=O)CCCCO[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is CBSDGAWCPLGKPZ-FJHQMQDOSA-N. The full InChI is InChI=1S/C125H184N12O47/c1-75(138)132-109-117(166-67-55-104(156)131-61-35-58-128-101(153)40-29-32-64-169-124-112(135-78(4)141)120(179-87(13)150)116(176-84(10)147)98(184-124)74-172-81(7)144)113(165-66-54-103(155)130-60-34-57-127-100(152)39-28-31-63-168-123-111(134-77(3)140)119(178-86(12)149)115(175-83(9)146)97(183-123)73-171-80(6)143)95(71-164-65-53-102(154)129-59-33-56-126-99(151)38-27-30-62-167-122-110(133-76(2)139)118(177-85(11)148)114(174-82(8)145)96(182-122)72-170-79(5)142)181-121(109)136-105(157)41-25-20-18-16-17-19-21-26-42-106(158)137-69-94(180-108(161)52-51-107(159)160)68-91(137)70-173-125(88-36-23-22-24-37-88,89-43-47-92(162-14)48-44-89)90-45-49-93(163-15)50-46-90/h22-24,36-37,43-50,91,94-98,109-124H,16-21,25-35,38-42,51-74H2,1-15H3,(H,126,151)(H,127,152)(H,128,153)(H,129,154)(H,130,155)(H,131,156)(H,132,138)(H,133,139)(H,134,140)(H,135,141)(H,136,157)(H,159,160)/t91-,94+,95+,96+,97+,98+,109+,110+,111+,112+,113+,114-,115-,116-,117+,118+,119+,120+,121+,122+,123+,124+/m0/s1.

What are the key properties of 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 2606.88 g/mol, XLogP of 3.99, 83 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 172518127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).