benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate — IUPAC name, SMILES, InChIKey & properties

Name: benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate

benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate (PubChem CID 157074054) has the molecular formula C78H129N7O30 and a molecular weight of 1644.91 g/mol. Its IUPAC name is benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name	benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate
PubChem CID	157074054
Molecular Formula	C78H129N7O30
Molecular Weight	1644.91 g/mol
Exact Mass	1643.88
IUPAC Name	benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate
SMILES	CC(=O)NC1[C@H](OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2NC(C)=O)(COCCC(=O)NCCOCCOCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2NC(C)=O)NC(=O)CCC(=O)OCc2ccccc2)OC(COC(C)=O)[C@H](C)[C@@H]1C
InChI	InChI=1S/C78H129N7O30/c1-51-54(4)72(82-57(7)86)75(113-64(51)45-109-60(10)89)106-41-38-100-35-32-97-29-23-79-67(92)20-26-103-48-78(85-70(95)18-19-71(96)112-44-63-16-14-13-15-17-63,49-104-27-21-68(93)80-24-30-98-33-36-101-39-42-107-76-73(83-58(8)87)55(5)52(2)65(114-76)46-110-61(11)90)50-105-28-22-69(94)81-25-31-99-34-37-102-40-43-108-77-74(84-59(9)88)56(6)53(3)66(115-77)47-111-62(12)91/h13-17,51-56,64-66,72-77H,18-50H2,1-12H3,(H,79,92)(H,80,93)(H,81,94)(H,82,86)(H,83,87)(H,84,88)(H,85,95)/t51-,52-,53-,54+,55+,56+,64?,65?,66?,72?,73?,74?,75-,76-,77-,78?/m1/s1
InChIKey	KEBDHXOKVKJGMQ-QPENLBMZSA-N
XLogP	1.28
TPSA	447.35 Å²
H-Bond Donors	7
H-Bond Acceptors	30
Rotatable Bonds	60
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.91
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate (CID 157074054) is benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate is CC(=O)NC1[C@H](OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2NC(C)=O)(COCCC(=O)NCCOCCOCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2NC(C)=O)NC(=O)CCC(=O)OCc2ccccc2)OC(COC(C)=O)[C@H](C)[C@@H]1C.

What is the InChIKey of benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate?

The InChIKey is KEBDHXOKVKJGMQ-QPENLBMZSA-N. The full InChI is InChI=1S/C78H129N7O30/c1-51-54(4)72(82-57(7)86)75(113-64(51)45-109-60(10)89)106-41-38-100-35-32-97-29-23-79-67(92)20-26-103-48-78(85-70(95)18-19-71(96)112-44-63-16-14-13-15-17-63,49-104-27-21-68(93)80-24-30-98-33-36-101-39-42-107-76-73(83-58(8)87)55(5)52(2)65(114-76)46-110-61(11)90)50-105-28-22-69(94)81-25-31-99-34-37-102-40-43-108-77-74(84-59(9)88)56(6)53(3)66(115-77)47-111-62(12)91/h13-17,51-56,64-66,72-77H,18-50H2,1-12H3,(H,79,92)(H,80,93)(H,81,94)(H,82,86)(H,83,87)(H,84,88)(H,85,95)/t51-,52-,53-,54+,55+,56+,64?,65?,66?,72?,73?,74?,75-,76-,77-,78?/m1/s1.

What are the key properties of benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate?

Where does this data come from?

All data for benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 157074054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).