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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid

C65H104N14O23 — CID 11286383

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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid (PubChem CID 11286383) has the molecular formula C65H104N14O23 and a molecular weight of 1449.62 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11286383
• Molecular Formula: C65H104N14O23
• Molecular Weight: 1449.62 g/mol
• Exact Mass: 1448.74
• 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)OC)C(=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)N)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC1C
• InChI: InChI=1S/C65H104N14O23/c1-8-9-10-11-12-13-14-15-16-17-18-19-25-44(80)70-41(31-50(89)102-7)57(92)72-40(30-49(87)88)58(93)77-54-37(6)69-59(94)43-24-22-27-79(43)63(98)51(34(2)3)75-62(97)53(36(5)66)74-46(82)33-68-55(90)38(28-47(83)84)71-45(81)32-67-56(91)39(29-48(85)86)73-61(96)52(35(4)65(100)101)76-60(95)42-23-20-21-26-78(42)64(54)99/h34-43,51-54H,8-33,66H2,1-7H3,(H,67,91)(H,68,90)(H,69,94)(H,70,80)(H,71,81)(H,72,92)(H,73,96)(H,74,82)(H,75,97)(H,76,95)(H,77,93)(H,83,84)(H,85,86)(H,87,88)(H,100,101)/t35?,36?,37?,38?,39?,40?,41-,42?,43?,51?,52?,53?,54?/m1/s1
• InChIKey: CDWGTGLECOXYHA-DLUNQLBOSA-N
• XLogP: -3.21
• TPSA: 562.24 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.62
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid (CID 11286383) 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)OC)C(=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)N)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC1C.

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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is CDWGTGLECOXYHA-DLUNQLBOSA-N. The full InChI is InChI=1S/C65H104N14O23/c1-8-9-10-11-12-13-14-15-16-17-18-19-25-44(80)70-41(31-50(89)102-7)57(92)72-40(30-49(87)88)58(93)77-54-37(6)69-59(94)43-24-22-27-79(43)63(98)51(34(2)3)75-62(97)53(36(5)66)74-46(82)33-68-55(90)38(28-47(83)84)71-45(81)32-67-56(91)39(29-48(85)86)73-61(96)52(35(4)65(100)101)76-60(95)42-23-20-21-26-78(42)64(54)99/h34-43,51-54H,8-33,66H2,1-7H3,(H,67,91)(H,68,90)(H,69,94)(H,70,80)(H,71,81)(H,72,92)(H,73,96)(H,74,82)(H,75,97)(H,76,95)(H,77,93)(H,83,84)(H,85,86)(H,87,88)(H,100,101)/t35?,36?,37?,38?,39?,40?,41-,42?,43?,51?,52?,53?,54?/m1/s1.

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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1449.62 g/mol, XLogP of -3.21, 30 rotatable bonds, 16 hydrogen bond donors, and 20 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]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11286383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).