4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid

C65H98N14O21 — CID 11457610

About 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid

4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid (PubChem CID 11457610) has the molecular formula C65H98N14O21 and a molecular weight of 1411.58 g/mol. Its IUPAC name is 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid
• PubChem CID: 11457610
• Molecular Formula: C65H98N14O21
• Molecular Weight: 1411.58 g/mol
• Exact Mass: 1410.70
• IUPAC Name: 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid
• SMILES: CCCCCCCCCCCCC(=O)Nc1ccc(C(=O)NC(CC(=O)O)C(=O)NC2C(=O)N3CCCCC3C(=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)N3CCCC3C(=O)NC2C)cc1
• InChI: InChI=1S/C65H98N14O21/c1-7-8-9-10-11-12-13-14-15-16-22-45(80)70-39-25-23-38(24-26-39)55(89)72-42(31-50(87)88)58(92)77-54-37(6)69-59(93)44-21-19-28-79(44)63(97)51(34(2)3)75-62(96)53(36(5)66)74-47(82)33-68-56(90)40(29-48(83)84)71-46(81)32-67-57(91)41(30-49(85)86)73-61(95)52(35(4)65(99)100)76-60(94)43-20-17-18-27-78(43)64(54)98/h23-26,34-37,40-44,51-54H,7-22,27-33,66H2,1-6H3,(H,67,91)(H,68,90)(H,69,93)(H,70,80)(H,71,81)(H,72,89)(H,73,95)(H,74,82)(H,75,96)(H,76,94)(H,77,92)(H,83,84)(H,85,86)(H,87,88)(H,99,100)
• InChIKey: SLPXIAHAFAIHBL-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 535.94 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.58
LogP ≤ 5	-1.79
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-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid?

The IUPAC name of 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid (CID 11457610) is 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid?

The canonical SMILES for 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid is CCCCCCCCCCCCC(=O)Nc1ccc(C(=O)NC(CC(=O)O)C(=O)NC2C(=O)N3CCCCC3C(=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)N3CCCC3C(=O)NC2C)cc1.

What is the InChIKey of 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid?

The InChIKey is SLPXIAHAFAIHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H98N14O21/c1-7-8-9-10-11-12-13-14-15-16-22-45(80)70-39-25-23-38(24-26-39)55(89)72-42(31-50(87)88)58(92)77-54-37(6)69-59(93)44-21-19-28-79(44)63(97)51(34(2)3)75-62(96)53(36(5)66)74-47(82)33-68-56(90)40(29-48(83)84)71-46(81)32-67-57(91)41(30-49(85)86)73-61(95)52(35(4)65(99)100)76-60(94)43-20-17-18-27-78(43)64(54)98/h23-26,34-37,40-44,51-54H,7-22,27-33,66H2,1-6H3,(H,67,91)(H,68,90)(H,69,93)(H,70,80)(H,71,81)(H,72,89)(H,73,95)(H,74,82)(H,75,96)(H,76,94)(H,77,92)(H,83,84)(H,85,86)(H,87,88)(H,99,100).

What are the key properties of 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid?

4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid has a molecular weight of 1411.58 g/mol, XLogP of -1.79, 26 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[16-(1-aminoethyl)-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-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid is sourced from PubChem (CID 11457610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).