(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide

C58H98N12O14 — CID 159967532

About (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide

(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide (PubChem CID 159967532) has the molecular formula C58H98N12O14 and a molecular weight of 1187.49 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide
• PubChem CID: 159967532
• Molecular Formula: C58H98N12O14
• Molecular Weight: 1187.49 g/mol
• Exact Mass: 1186.73
• IUPAC Name: (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide
• SMILES: COCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C58H98N12O14/c1-34(2)28-46-57(82)66-43(18-24-62)47(74)31-39(16-22-60)54(79)70-51(36(4)72)58(83)64-26-20-45(56(81)65-44(19-25-63)48(75)33-41(55(80)68-46)29-37-12-8-6-9-13-37)67-52(77)40(17-23-61)32-49(76)50(35(3)71)69-53(78)38(15-21-59)30-42(73)14-10-7-11-27-84-5/h6,8-9,12-13,34-36,38-41,43-46,50-51,71-72H,7,10-11,14-33,59-63H2,1-5H3,(H,64,83)(H,65,81)(H,66,82)(H,67,77)(H,68,80)(H,69,78)(H,70,79)/t35-,36-,38-,39-,40-,41+,43+,44+,45+,46+,50+,51+/m1/s1
• InChIKey: DYSCTPBAZYSECP-JQEPUARESA-N
• XLogP: -2.28
• TPSA: 451.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.49
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide (CID 159967532) is (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide is COCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide?

The InChIKey is DYSCTPBAZYSECP-JQEPUARESA-N. The full InChI is InChI=1S/C58H98N12O14/c1-34(2)28-46-57(82)66-43(18-24-62)47(74)31-39(16-22-60)54(79)70-51(36(4)72)58(83)64-26-20-45(56(81)65-44(19-25-63)48(75)33-41(55(80)68-46)29-37-12-8-6-9-13-37)67-52(77)40(17-23-61)32-49(76)50(35(3)71)69-53(78)38(15-21-59)30-42(73)14-10-7-11-27-84-5/h6,8-9,12-13,34-36,38-41,43-46,50-51,71-72H,7,10-11,14-33,59-63H2,1-5H3,(H,64,83)(H,65,81)(H,66,82)(H,67,77)(H,68,80)(H,69,78)(H,70,79)/t35-,36-,38-,39-,40-,41+,43+,44+,45+,46+,50+,51+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide?

(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide has a molecular weight of 1187.49 g/mol, XLogP of -2.28, 31 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide is sourced from PubChem (CID 159967532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).