N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide

C55H98N16O12 — CID 73354776

About N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide

N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide (PubChem CID 73354776) has the molecular formula C55H98N16O12 and a molecular weight of 1175.49 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• PubChem CID: 73354776
• Molecular Formula: C55H98N16O12
• Molecular Weight: 1175.49 g/mol
• Exact Mass: 1174.76
• IUPAC Name: N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@](C)(C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)N1)[C@H](C)O
• InChI: InChI=1S/C55H98N16O12/c1-7-8-9-10-14-17-44(74)63-40(22-28-60)52(81)71-55(6,34(5)73)54(83)68-39(21-27-59)48(77)69-43-23-29-61-53(82)45(33(4)72)70-49(78)38(20-26-58)64-47(76)37(19-25-57)65-50(79)41(30-32(2)3)66-51(80)42(31-35-15-12-11-13-16-35)67-46(75)36(62-43)18-24-56/h11-13,15-16,32-34,36-43,45,62,72-73H,7-10,14,17-31,56-60H2,1-6H3,(H,61,82)(H,63,74)(H,64,76)(H,65,79)(H,66,80)(H,67,75)(H,68,83)(H,69,77)(H,70,78)(H,71,81)/t33-,34+,36+,37+,38+,39+,40+,41+,42-,43+,45+,55-/m1/s1
• InChIKey: XHETWAIGHQCXAA-XRDRRXLSSA-N
• XLogP: -4.67
• TPSA: 473.59 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.49
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	18
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 N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The IUPAC name of N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide (CID 73354776) is N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

What is the SMILES notation for N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The canonical SMILES for N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@](C)(C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)N1)[C@H](C)O.

What is the InChIKey of N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The InChIKey is XHETWAIGHQCXAA-XRDRRXLSSA-N. The full InChI is InChI=1S/C55H98N16O12/c1-7-8-9-10-14-17-44(74)63-40(22-28-60)52(81)71-55(6,34(5)73)54(83)68-39(21-27-59)48(77)69-43-23-29-61-53(82)45(33(4)72)70-49(78)38(20-26-58)64-47(76)37(19-25-57)65-50(79)41(30-32(2)3)66-51(80)42(31-35-15-12-11-13-16-35)67-46(75)36(62-43)18-24-56/h11-13,15-16,32-34,36-43,45,62,72-73H,7-10,14,17-31,56-60H2,1-6H3,(H,61,82)(H,63,74)(H,64,76)(H,65,79)(H,66,80)(H,67,75)(H,68,83)(H,69,77)(H,70,78)(H,71,81)/t33-,34+,36+,37+,38+,39+,40+,41+,42-,43+,45+,55-/m1/s1.

What are the key properties of N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide has a molecular weight of 1175.49 g/mol, XLogP of -4.67, 29 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[(2R,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,20S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclodocos-20-yl]amino]butan-2-yl]amino]-3-hydroxy-2-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 73354776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).