(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide

C70H125N17O21 — CID 59149336

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide (PubChem CID 59149336) has the molecular formula C70H125N17O21 and a molecular weight of 1540.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide
• PubChem CID: 59149336
• Molecular Formula: C70H125N17O21
• Molecular Weight: 1540.87 g/mol
• Exact Mass: 1539.92
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CCC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCN(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)N(C)C)C(C)=O
• InChI: InChI=1S/C70H125N17O21/c1-7-8-25-50(48(2)91)76-70(104)57(87(5)6)29-30-58(93)54(43-88)80-65(99)51(27-31-59(71)94)77-67(101)53(33-35-86(3)4)79-69(103)56(45-90)81-66(100)52(28-32-60(72)95)78-68(102)55(44-89)75-62(96)42-74-64(98)47-108-41-39-106-37-34-73-63(97)46-107-40-38-105-36-22-24-49(92)23-20-18-16-14-12-10-9-11-13-15-17-19-21-26-61-82-84-85-83-61/h50-57,88-90H,7-47H2,1-6H3,(H2,71,94)(H2,72,95)(H,73,97)(H,74,98)(H,75,96)(H,76,104)(H,77,101)(H,78,102)(H,79,103)(H,80,99)(H,81,100)(H,82,83,84,85)/t50-,51-,52-,53-,54-,55+,56-,57-/m0/s1
• InChIKey: WBNPYKMZOIHJKZ-NYUDBWFVSA-N
• XLogP: -3.24
• TPSA: 557.84 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 69
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.87
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide (CID 59149336) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide is CCCC[C@H](NC(=O)[C@H](CCC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCN(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)N(C)C)C(C)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide?

The InChIKey is WBNPYKMZOIHJKZ-NYUDBWFVSA-N. The full InChI is InChI=1S/C70H125N17O21/c1-7-8-25-50(48(2)91)76-70(104)57(87(5)6)29-30-58(93)54(43-88)80-65(99)51(27-31-59(71)94)77-67(101)53(33-35-86(3)4)79-69(103)56(45-90)81-66(100)52(28-32-60(72)95)78-68(102)55(44-89)75-62(96)42-74-64(98)47-108-41-39-106-37-34-73-63(97)46-107-40-38-105-36-22-24-49(92)23-20-18-16-14-12-10-9-11-13-15-17-19-21-26-61-82-84-85-83-61/h50-57,88-90H,7-47H2,1-6H3,(H2,71,94)(H2,72,95)(H,73,97)(H,74,98)(H,75,96)(H,76,104)(H,77,101)(H,78,102)(H,79,103)(H,80,99)(H,81,100)(H,82,83,84,85)/t50-,51-,52-,53-,54-,55+,56-,57-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide has a molecular weight of 1540.87 g/mol, XLogP of -3.24, 69 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S,6S)-6-(dimethylamino)-1-hydroxy-3,7-dioxo-7-[[(3S)-2-oxoheptan-3-yl]amino]heptan-2-yl]pentanediamide is sourced from PubChem (CID 59149336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).