(2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide

C84H148N14O19 — CID 161461028

About (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide

(2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide (PubChem CID 161461028) has the molecular formula C84H148N14O19 and a molecular weight of 1658.19 g/mol. Its IUPAC name is (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide
• PubChem CID: 161461028
• Molecular Formula: C84H148N14O19
• Molecular Weight: 1658.19 g/mol
• Exact Mass: 1657.10
• IUPAC Name: (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide
• SMILES: CC[C@@H](C)C(=O)NC(C(=O)N1CCCC1C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCN)CC(=O)C(CCC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C84H148N14O19/c1-15-53(9)73(95-81(111)63-29-23-39-97(63)83(113)71(51(5)6)93-75(105)55(11)17-3)67(101)47-57(13)77(107)91-61(31-33-69(87)103)65(99)49-59(27-19-21-35-85)79(109)89-37-25-41-115-43-45-117-46-44-116-42-26-38-90-80(110)60(28-20-22-36-86)50-66(100)62(32-34-70(88)104)92-78(108)58(14)48-68(102)74(54(10)16-2)96-82(112)64-30-24-40-98(64)84(114)72(52(7)8)94-76(106)56(12)18-4/h51-64,71-74H,15-50,85-86H2,1-14H3,(H2,87,103)(H2,88,104)(H,89,109)(H,90,110)(H,91,107)(H,92,108)(H,93,105)(H,94,106)(H,95,111)(H,96,112)/t53-,54-,55+,56+,57+,58+,59+,60+,61-,62?,63?,64-,71?,72-,73-,74-/m0/s1
• InChIKey: WBUSXBDATNLQHL-CFBQUFRQSA-N
• XLogP: 3.57
• TPSA: 507.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 64
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.19
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	12
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 (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide?

The IUPAC name of (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide (CID 161461028) is (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide.

What is the SMILES notation for (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide?

The canonical SMILES for (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide is CC[C@@H](C)C(=O)NC(C(=O)N1CCCC1C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCN)CC(=O)C(CCC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C.

What is the InChIKey of (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide?

The InChIKey is WBUSXBDATNLQHL-CFBQUFRQSA-N. The full InChI is InChI=1S/C84H148N14O19/c1-15-53(9)73(95-81(111)63-29-23-39-97(63)83(113)71(51(5)6)93-75(105)55(11)17-3)67(101)47-57(13)77(107)91-61(31-33-69(87)103)65(99)49-59(27-19-21-35-85)79(109)89-37-25-41-115-43-45-117-46-44-116-42-26-38-90-80(110)60(28-20-22-36-86)50-66(100)62(32-34-70(88)104)92-78(108)58(14)48-68(102)74(54(10)16-2)96-82(112)64-30-24-40-98(64)84(114)72(52(7)8)94-76(106)56(12)18-4/h51-64,71-74H,15-50,85-86H2,1-14H3,(H2,87,103)(H2,88,104)(H,89,109)(H,90,110)(H,91,107)(H,92,108)(H,93,105)(H,94,106)(H,95,111)(H,96,112)/t53-,54-,55+,56+,57+,58+,59+,60+,61-,62?,63?,64-,71?,72-,73-,74-/m0/s1.

What are the key properties of (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide?

(2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide has a molecular weight of 1658.19 g/mol, XLogP of 3.57, 64 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[3-[2-[2-[3-[[(2R)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide is sourced from PubChem (CID 161461028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).