16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

C59H104N12O23 — CID 89367979

About 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (PubChem CID 89367979) has the molecular formula C59H104N12O23 and a molecular weight of 1349.54 g/mol. Its IUPAC name is 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• PubChem CID: 89367979
• Molecular Formula: C59H104N12O23
• Molecular Weight: 1349.54 g/mol
• Exact Mass: 1348.73
• IUPAC Name: 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• SMILES: CN1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O
• InChI: InChI=1S/C59H104N12O23/c1-70-26-18-21-46(70)59(92)69-45(37-76)58(91)68-44(36-75)57(90)67-42(34-73)55(88)64-40(20-15-17-27-71(31-50(81)82)32-51(83)84)53(86)65-43(35-74)56(89)66-41(33-72)54(87)63-39(52(60)85)19-14-16-24-61-48(78)38-94-30-29-93-28-25-62-47(77)22-12-10-8-6-4-2-3-5-7-9-11-13-23-49(79)80/h39-46,72-76H,2-38H2,1H3,(H2,60,85)(H,61,78)(H,62,77)(H,63,87)(H,64,88)(H,65,86)(H,66,89)(H,67,90)(H,68,91)(H,69,92)(H,79,80)(H,81,82)(H,83,84)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: VKSUEOAHOVUDCN-QVWIHFFISA-N
• XLogP: -5.46
• TPSA: 542.98 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 57
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.54
LogP ≤ 5	-5.46
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (CID 89367979) is 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is CN1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O.

What is the InChIKey of 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The InChIKey is VKSUEOAHOVUDCN-QVWIHFFISA-N. The full InChI is InChI=1S/C59H104N12O23/c1-70-26-18-21-46(70)59(92)69-45(37-76)58(91)68-44(36-75)57(90)67-42(34-73)55(88)64-40(20-15-17-27-71(31-50(81)82)32-51(83)84)53(86)65-43(35-74)56(89)66-41(33-72)54(87)63-39(52(60)85)19-14-16-24-61-48(78)38-94-30-29-93-28-25-62-47(77)22-12-10-8-6-4-2-3-5-7-9-11-13-23-49(79)80/h39-46,72-76H,2-38H2,1H3,(H2,60,85)(H,61,78)(H,62,77)(H,63,87)(H,64,88)(H,65,86)(H,66,89)(H,67,90)(H,68,91)(H,69,92)(H,79,80)(H,81,82)(H,83,84)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid has a molecular weight of 1349.54 g/mol, XLogP of -5.46, 57 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 89367979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).