4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 172518065) has the molecular formula C122H178N10O48 and a molecular weight of 2552.79 g/mol. Its IUPAC name is 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
PubChem CID	172518065
Molecular Formula	C122H178N10O48
Molecular Weight	2552.79 g/mol
Exact Mass	2551.18
IUPAC Name	4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILES	COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCCCCOC(=O)OC[C@H]2OC[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]2OCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI	InChI=1S/C122H178N10O48/c1-74(133)129-107-115(174-83(10)142)112(171-80(7)139)95(71-165-77(4)136)178-118(107)161-59-28-24-36-98(145)123-53-31-56-126-101(148)50-63-158-93-69-168-94(70-169-121(155)164-62-27-19-17-15-16-18-23-39-104(151)132-67-92(177-106(154)49-48-105(152)153)66-89(132)68-170-122(86-34-21-20-22-35-86,87-40-44-90(156-13)45-41-87)88-42-46-91(157-14)47-43-88)111(160-65-52-103(150)128-58-33-55-125-100(147)38-26-30-61-163-120-109(131-76(3)135)117(176-85(12)144)114(173-82(9)141)97(180-120)73-167-79(6)138)110(93)159-64-51-102(149)127-57-32-54-124-99(146)37-25-29-60-162-119-108(130-75(2)134)116(175-84(11)143)113(172-81(8)140)96(179-119)72-166-78(5)137/h20-22,34-35,40-47,89,92-97,107-120H,15-19,23-33,36-39,48-73H2,1-14H3,(H,123,145)(H,124,146)(H,125,147)(H,126,148)(H,127,149)(H,128,150)(H,129,133)(H,130,134)(H,131,135)(H,152,153)/t89-,92+,93-,94+,95+,96+,97+,107+,108+,109+,110+,111+,112-,113-,114-,115+,116+,117+,118+,119+,120+/m0/s1
InChIKey	OEVJFLXWQHFPTR-XFHPDLLOSA-N
XLogP	4.78
TPSA	738.03 Å²
H-Bond Donors	10
H-Bond Acceptors	47
Rotatable Bonds	81
Heavy Atoms	180
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2552.79
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	47

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'}

Analyze 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 172518065) is 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCCCCOC(=O)OC[C@H]2OC[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]2OCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is OEVJFLXWQHFPTR-XFHPDLLOSA-N. The full InChI is InChI=1S/C122H178N10O48/c1-74(133)129-107-115(174-83(10)142)112(171-80(7)139)95(71-165-77(4)136)178-118(107)161-59-28-24-36-98(145)123-53-31-56-126-101(148)50-63-158-93-69-168-94(70-169-121(155)164-62-27-19-17-15-16-18-23-39-104(151)132-67-92(177-106(154)49-48-105(152)153)66-89(132)68-170-122(86-34-21-20-22-35-86,87-40-44-90(156-13)45-41-87)88-42-46-91(157-14)47-43-88)111(160-65-52-103(150)128-58-33-55-125-100(147)38-26-30-61-163-120-109(131-76(3)135)117(176-85(12)144)114(173-82(9)141)97(180-120)73-167-79(6)138)110(93)159-64-51-102(149)127-57-32-54-124-99(146)37-25-29-60-162-119-108(130-75(2)134)116(175-84(11)143)113(172-81(8)140)96(179-119)72-166-78(5)137/h20-22,34-35,40-47,89,92-97,107-120H,15-19,23-33,36-39,48-73H2,1-14H3,(H,123,145)(H,124,146)(H,125,147)(H,126,148)(H,127,149)(H,128,150)(H,129,133)(H,130,134)(H,131,135)(H,152,153)/t89-,92+,93-,94+,95+,96+,97+,107+,108+,109+,110+,111+,112-,113-,114-,115+,116+,117+,118+,119+,120+/m0/s1.

What are the key properties of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 172518065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).