(2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide

C84H132N8O36 — CID 158866155

About (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide

(2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide (PubChem CID 158866155) has the molecular formula C84H132N8O36 and a molecular weight of 1830.00 g/mol. Its IUPAC name is (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide
• PubChem CID: 158866155
• Molecular Formula: C84H132N8O36
• Molecular Weight: 1830.00 g/mol
• Exact Mass: 1828.87
• IUPAC Name: (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide
• SMILES: COC[C@@]1(C)CN(C(=O)CCC(=O)N[C@@H](CCC(=O)NCc2ccc(C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)c(C(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)c2)C(=O)NCc2ccc(C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)c(C(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)c2)C[C@@]1(C)CO
• InChI: InChI=1S/C84H132N8O36/c1-46-68(105)70(107)59(38-93)125-79(46)121-30-28-119-24-20-85-76(113)52-14-12-50(34-54(52)57(100)10-8-22-117-26-32-123-81-66(89-48(3)98)74(111)72(109)61(40-95)127-81)36-87-63(102)17-16-56(91-64(103)18-19-65(104)92-42-83(5,44-97)84(6,43-92)45-116-7)78(115)88-37-51-13-15-53(77(114)86-21-25-120-29-31-122-80-47(2)69(106)71(108)60(39-94)126-80)55(35-51)58(101)11-9-23-118-27-33-124-82-67(90-49(4)99)75(112)73(110)62(41-96)128-82/h12-15,34-35,46-47,56,59-62,66-75,79-82,93-97,105-112H,8-11,16-33,36-45H2,1-7H3,(H,85,113)(H,86,114)(H,87,102)(H,88,115)(H,89,98)(H,90,99)(H,91,103)/t46-,47-,56+,59-,60-,61-,62-,66-,67-,68-,69-,70+,71+,72+,73+,74-,75-,79?,80?,81?,82?,83+,84-/m1/s1
• InChIKey: WAGUGNLXGDMQIW-LWCBMYDOSA-N
• XLogP: -6.29
• TPSA: 641.13 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 55
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.00
LogP ≤ 5	-6.29
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide (CID 158866155) is (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide is COC[C@@]1(C)CN(C(=O)CCC(=O)N[C@@H](CCC(=O)NCc2ccc(C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)c(C(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)c2)C(=O)NCc2ccc(C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)c(C(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)c2)C[C@@]1(C)CO.

What is the InChIKey of (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide?

The InChIKey is WAGUGNLXGDMQIW-LWCBMYDOSA-N. The full InChI is InChI=1S/C84H132N8O36/c1-46-68(105)70(107)59(38-93)125-79(46)121-30-28-119-24-20-85-76(113)52-14-12-50(34-54(52)57(100)10-8-22-117-26-32-123-81-66(89-48(3)98)74(111)72(109)61(40-95)127-81)36-87-63(102)17-16-56(91-64(103)18-19-65(104)92-42-83(5,44-97)84(6,43-92)45-116-7)78(115)88-37-51-13-15-53(77(114)86-21-25-120-29-31-122-80-47(2)69(106)71(108)60(39-94)126-80)55(35-51)58(101)11-9-23-118-27-33-124-82-67(90-49(4)99)75(112)73(110)62(41-96)128-82/h12-15,34-35,46-47,56,59-62,66-75,79-82,93-97,105-112H,8-11,16-33,36-45H2,1-7H3,(H,85,113)(H,86,114)(H,87,102)(H,88,115)(H,89,98)(H,90,99)(H,91,103)/t46-,47-,56+,59-,60-,61-,62-,66-,67-,68-,69-,70+,71+,72+,73+,74-,75-,79?,80?,81?,82?,83+,84-/m1/s1.

What are the key properties of (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide?

(2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide has a molecular weight of 1830.00 g/mol, XLogP of -6.29, 55 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide is sourced from PubChem (CID 158866155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).