4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid

C62H102N14O20 — CID 11468989

About 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid

4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid (PubChem CID 11468989) has the molecular formula C62H102N14O20 and a molecular weight of 1363.58 g/mol. Its IUPAC name is 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid
• PubChem CID: 11468989
• Molecular Formula: C62H102N14O20
• Molecular Weight: 1363.58 g/mol
• Exact Mass: 1362.74
• IUPAC Name: 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid
• SMILES: CCCCCCCCCCCCCCC(=O)NC(CC(=O)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)NCCN)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC1C
• InChI: InChI=1S/C62H102N14O20/c1-7-8-9-10-11-12-13-14-15-16-17-18-24-43(77)68-40(31-48(84)85)55(88)74-52-37(6)67-56(89)42-23-21-28-76(42)60(93)49(34(2)3)72-59(92)51(36(5)64-26-25-63)71-45(79)33-66-53(86)38(29-46(80)81)69-44(78)32-65-54(87)39(30-47(82)83)70-58(91)50(35(4)62(95)96)73-57(90)41-22-19-20-27-75(41)61(52)94/h34-42,49-52,64H,7-33,63H2,1-6H3,(H,65,87)(H,66,86)(H,67,89)(H,68,77)(H,69,78)(H,70,91)(H,71,79)(H,72,92)(H,73,90)(H,74,88)(H,80,81)(H,82,83)(H,84,85)(H,95,96)
• InChIKey: QTMBHLPPOVHORD-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 518.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.58
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid?

The IUPAC name of 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid (CID 11468989) is 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid.

What is the SMILES notation for 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid?

The canonical SMILES for 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid is CCCCCCCCCCCCCCC(=O)NC(CC(=O)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)NCCN)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC1C.

What is the InChIKey of 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid?

The InChIKey is QTMBHLPPOVHORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H102N14O20/c1-7-8-9-10-11-12-13-14-15-16-17-18-24-43(77)68-40(31-48(84)85)55(88)74-52-37(6)67-56(89)42-23-21-28-76(42)60(93)49(34(2)3)72-59(92)51(36(5)64-26-25-63)71-45(79)33-66-53(86)38(29-46(80)81)69-44(78)32-65-54(87)39(30-47(82)83)70-58(91)50(35(4)62(95)96)73-57(90)41-22-19-20-27-75(41)61(52)94/h34-42,49-52,64H,7-33,63H2,1-6H3,(H,65,87)(H,66,86)(H,67,89)(H,68,77)(H,69,78)(H,70,91)(H,71,79)(H,72,92)(H,73,90)(H,74,88)(H,80,81)(H,82,83)(H,84,85)(H,95,96).

What are the key properties of 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid?

4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid has a molecular weight of 1363.58 g/mol, XLogP of -2.67, 29 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-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-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid is sourced from PubChem (CID 11468989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).