2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid

C60H96N14O19 — CID 85212681

About 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid

2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid (PubChem CID 85212681) has the molecular formula C60H96N14O19 and a molecular weight of 1317.51 g/mol. Its IUPAC name is 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
• PubChem CID: 85212681
• Molecular Formula: C60H96N14O19
• Molecular Weight: 1317.51 g/mol
• Exact Mass: 1316.70
• IUPAC Name: 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
• SMILES: CCC(C)CCCCCCCC=CCC(=O)NC(CC(N)=O)C(=O)NC1C(=O)N2CCCCC2C(=O)NC(C(C)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC1C
• InChI: InChI=1S/C60H96N14O19/c1-8-32(4)20-15-13-11-9-10-12-14-16-23-42(76)66-36(26-41(62)75)53(85)72-50-35(7)65-54(86)40-22-19-25-74(40)58(90)47(31(2)3)70-57(89)49(34(6)61)69-44(78)30-64-51(83)37(27-45(79)80)67-43(77)29-63-52(84)38(28-46(81)82)68-56(88)48(33(5)60(92)93)71-55(87)39-21-17-18-24-73(39)59(50)91/h14,16,31-40,47-50H,8-13,15,17-30,61H2,1-7H3,(H2,62,75)(H,63,84)(H,64,83)(H,65,86)(H,66,76)(H,67,77)(H,68,88)(H,69,78)(H,70,89)(H,71,87)(H,72,85)(H,79,80)(H,81,82)(H,92,93)
• InChIKey: YCENLAAIZVXNOG-UHFFFAOYSA-N
• XLogP: -3.23
• TPSA: 512.63 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.51
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

The IUPAC name of 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid (CID 85212681) is 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid.

What is the SMILES notation for 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

The canonical SMILES for 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid is CCC(C)CCCCCCCC=CCC(=O)NC(CC(N)=O)C(=O)NC1C(=O)N2CCCCC2C(=O)NC(C(C)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC1C.

What is the InChIKey of 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

The InChIKey is YCENLAAIZVXNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96N14O19/c1-8-32(4)20-15-13-11-9-10-12-14-16-23-42(76)66-36(26-41(62)75)53(85)72-50-35(7)65-54(86)40-22-19-25-74(40)58(90)47(31(2)3)70-57(89)49(34(6)61)69-44(78)30-64-51(83)37(27-45(79)80)67-43(77)29-63-52(84)38(28-46(81)82)68-56(88)48(33(5)60(92)93)71-55(87)39-21-17-18-24-73(39)59(50)91/h14,16,31-40,47-50H,8-13,15,17-30,61H2,1-7H3,(H2,62,75)(H,63,84)(H,64,83)(H,65,86)(H,66,76)(H,67,77)(H,68,88)(H,69,78)(H,70,89)(H,71,87)(H,72,85)(H,79,80)(H,81,82)(H,92,93).

What are the key properties of 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid has a molecular weight of 1317.51 g/mol, XLogP of -3.23, 24 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid is sourced from PubChem (CID 85212681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).