(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]-4-oxododecanamide

C60H102N12O13 — CID 160721526

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]-4-oxododecanamide

(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]-4-oxododecanamide (PubChem CID 160721526) has the molecular formula C60H102N12O13 and a molecular weight of 1199.55 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]-4-oxododecanamide.

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]-4-oxododecanamide
• PubChem CID: 160721526
• Molecular Formula: C60H102N12O13
• Molecular Weight: 1199.55 g/mol
• Exact Mass: 1198.77
• 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]-4-oxododecanamide
• SMILES: CCCCCCCCC(=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/C60H102N12O13/c1-6-7-8-9-10-14-17-44(75)32-40(18-24-61)55(80)71-52(37(4)73)51(78)34-42(20-26-63)54(79)69-47-23-29-66-60(85)53(38(5)74)72-56(81)41(19-25-62)33-49(76)45(21-27-64)68-59(84)48(30-36(2)3)70-57(82)43(31-39-15-12-11-13-16-39)35-50(77)46(22-28-65)67-58(47)83/h11-13,15-16,36-38,40-43,45-48,52-53,73-74H,6-10,14,17-35,61-65H2,1-5H3,(H,66,85)(H,67,83)(H,68,84)(H,69,79)(H,70,82)(H,71,80)(H,72,81)/t37-,38-,40-,41-,42-,43+,45+,46+,47+,48+,52+,53+/m1/s1
• InChIKey: BPXKHZCQXFXYFD-XMKVJOFESA-N
• XLogP: -0.74
• TPSA: 442.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.55
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	14
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 (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]-4-oxododecanamide?

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]-4-oxododecanamide (CID 160721526) 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]-4-oxododecanamide.

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]-4-oxododecanamide?

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]-4-oxododecanamide is CCCCCCCCC(=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]-4-oxododecanamide?

The InChIKey is BPXKHZCQXFXYFD-XMKVJOFESA-N. The full InChI is InChI=1S/C60H102N12O13/c1-6-7-8-9-10-14-17-44(75)32-40(18-24-61)55(80)71-52(37(4)73)51(78)34-42(20-26-63)54(79)69-47-23-29-66-60(85)53(38(5)74)72-56(81)41(19-25-62)33-49(76)45(21-27-64)68-59(84)48(30-36(2)3)70-57(82)43(31-39-15-12-11-13-16-39)35-50(77)46(22-28-65)67-58(47)83/h11-13,15-16,36-38,40-43,45-48,52-53,73-74H,6-10,14,17-35,61-65H2,1-5H3,(H,66,85)(H,67,83)(H,68,84)(H,69,79)(H,70,82)(H,71,80)(H,72,81)/t37-,38-,40-,41-,42-,43+,45+,46+,47+,48+,52+,53+/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]-4-oxododecanamide?

(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]-4-oxododecanamide has a molecular weight of 1199.55 g/mol, XLogP of -0.74, 32 rotatable bonds, 14 hydrogen bond donors, and 18 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]-4-oxododecanamide is sourced from PubChem (CID 160721526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).