(2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide

C76H132N8O21 — CID 175195858

About (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide

(2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide (PubChem CID 175195858) has the molecular formula C76H132N8O21 and a molecular weight of 1493.93 g/mol. Its IUPAC name is (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide
• PubChem CID: 175195858
• Molecular Formula: C76H132N8O21
• Molecular Weight: 1493.93 g/mol
• Exact Mass: 1492.95
• IUPAC Name: (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide
• SMILES: CC[C@H]1O[C@@H](OCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)N[C@H](CCCCNC(=O)COCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCCCCCOCc2ccccc2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C76H132N8O21/c1-13-63-51(4)54(7)69(80-57(10)85)74(103-63)100-44-41-93-35-38-97-48-66(88)77-31-24-21-29-61(72(91)79-33-23-16-17-26-34-96-47-60-27-19-18-20-28-60)84-73(92)62(83-68(90)50-99-40-37-95-43-46-102-76-71(82-59(12)87)56(9)53(6)65(15-3)105-76)30-22-25-32-78-67(89)49-98-39-36-94-42-45-101-75-70(81-58(11)86)55(8)52(5)64(14-2)104-75/h18-20,27-28,51-56,61-65,69-71,74-76H,13-17,21-26,29-50H2,1-12H3,(H,77,88)(H,78,89)(H,79,91)(H,80,85)(H,81,86)(H,82,87)(H,83,90)(H,84,92)/t51-,52-,53-,54+,55+,56+,61-,62+,63-,64-,65-,69-,70-,71-,74-,75-,76-/m1/s1
• InChIKey: XMTPNBLYUHFPJV-GWUKYTQISA-N
• XLogP: 5.31
• TPSA: 352.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 56
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.93
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide (CID 175195858) is (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide is CC[C@H]1O[C@@H](OCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)N[C@H](CCCCNC(=O)COCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCCCCCOCc2ccccc2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.

What is the InChIKey of (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide?

The InChIKey is XMTPNBLYUHFPJV-GWUKYTQISA-N. The full InChI is InChI=1S/C76H132N8O21/c1-13-63-51(4)54(7)69(80-57(10)85)74(103-63)100-44-41-93-35-38-97-48-66(88)77-31-24-21-29-61(72(91)79-33-23-16-17-26-34-96-47-60-27-19-18-20-28-60)84-73(92)62(83-68(90)50-99-40-37-95-43-46-102-76-71(82-59(12)87)56(9)53(6)65(15-3)105-76)30-22-25-32-78-67(89)49-98-39-36-94-42-45-101-75-70(81-58(11)86)55(8)52(5)64(14-2)104-75/h18-20,27-28,51-56,61-65,69-71,74-76H,13-17,21-26,29-50H2,1-12H3,(H,77,88)(H,78,89)(H,79,91)(H,80,85)(H,81,86)(H,82,87)(H,83,90)(H,84,92)/t51-,52-,53-,54+,55+,56+,61-,62+,63-,64-,65-,69-,70-,71-,74-,75-,76-/m1/s1.

What are the key properties of (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide?

(2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide has a molecular weight of 1493.93 g/mol, XLogP of 5.31, 56 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(2R)-6-[[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-1-oxo-1-(6-phenylmethoxyhexylamino)hexan-2-yl]hexanamide is sourced from PubChem (CID 175195858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).