2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid

C53H85BrN14O17 — CID 10486577

About 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid

2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid (PubChem CID 10486577) has the molecular formula C53H85BrN14O17 and a molecular weight of 1270.25 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid
• PubChem CID: 10486577
• Molecular Formula: C53H85BrN14O17
• Molecular Weight: 1270.25 g/mol
• Exact Mass: 1268.54
• IUPAC Name: 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid
• SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@H](COC(=O)CC(O)CCCCCCCCC)NC(=O)[C@H]([C@H](O)CBr)NC(=O)[C@H](C(O)C(=O)O)NC1=O
• InChI: InChI=1S/C53H85BrN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)85-28-37-49(80)65-36(27-69)48(79)63-34(20-22-56)46(77)62-33(19-21-55)45(76)61-32(18-14-23-59-53(57)58)44(75)64-35(24-29-15-11-10-12-16-29)47(78)60-31(4-2)43(74)68-41(42(73)52(83)84)51(82)67-40(38(71)26-54)50(81)66-37/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,78)(H,61,76)(H,62,77)(H,63,79)(H,64,75)(H,65,80)(H,66,81)(H,67,82)(H,68,74)(H,83,84)(H4,57,58,59)/b31-4-/t30?,32-,33-,34-,35-,36-,37-,38+,40-,41-,42?/m0/s1
• InChIKey: UAGKBERVHXVZJX-RGQMTNMJSA-N
• XLogP: -5.48
• TPSA: 522.86 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.25
LogP ≤ 5	-5.48
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid?

The IUPAC name of 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid (CID 10486577) is 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid?

The canonical SMILES for 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid is C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@H](COC(=O)CC(O)CCCCCCCCC)NC(=O)[C@H]([C@H](O)CBr)NC(=O)[C@H](C(O)C(=O)O)NC1=O.

What is the InChIKey of 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid?

The InChIKey is UAGKBERVHXVZJX-RGQMTNMJSA-N. The full InChI is InChI=1S/C53H85BrN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)85-28-37-49(80)65-36(27-69)48(79)63-34(20-22-56)46(77)62-33(19-21-55)45(76)61-32(18-14-23-59-53(57)58)44(75)64-35(24-29-15-11-10-12-16-29)47(78)60-31(4-2)43(74)68-41(42(73)52(83)84)51(82)67-40(38(71)26-54)50(81)66-37/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,78)(H,61,76)(H,62,77)(H,63,79)(H,64,75)(H,65,80)(H,66,81)(H,67,82)(H,68,74)(H,83,84)(H4,57,58,59)/b31-4-/t30?,32-,33-,34-,35-,36-,37-,38+,40-,41-,42?/m0/s1.

What are the key properties of 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid?

2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid has a molecular weight of 1270.25 g/mol, XLogP of -5.48, 27 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,8S,11S,14S,17S,20S,23S,26Z)-14,17-bis(2-aminoethyl)-23-benzyl-5-[(1S)-2-bromo-1-hydroxyethyl]-20-[3-(diaminomethylideneamino)propyl]-26-ethylidene-8-(3-hydroxydodecanoyloxymethyl)-11-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 10486577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).