(2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid

C57H99ClN12O19 — CID 177494836

About (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid

(2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid (PubChem CID 177494836) has the molecular formula C57H99ClN12O19 and a molecular weight of 1291.94 g/mol. Its IUPAC name is (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid
• PubChem CID: 177494836
• Molecular Formula: C57H99ClN12O19
• Molecular Weight: 1291.94 g/mol
• Exact Mass: 1290.68
• IUPAC Name: (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid
• SMILES: C/C=C1/NC(=O)C([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)C([C@H](O)C(=O)O)NC(=O)C(CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C(CCN)NC(=O)C(NC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)COC(=O)C([C@H](O)CCl)NC1=O
• InChI: InChI=1S/C57H99ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34(72)29-42(74)62-40-32-89-57(88)45(41(73)31-58)69-48(78)35(5-2)63-54(84)44(33(3)71)68-51(81)38(25-28-61)66-55(85)46(47(77)56(86)87)70-50(80)36(23-20-21-26-59)64-52(82)39(30-43(75)76)67-49(79)37(24-27-60)65-53(40)83/h5,33-34,36-41,44-47,71-73,77H,4,6-32,59-61H2,1-3H3,(H,62,74)(H,63,84)(H,64,82)(H,65,83)(H,66,85)(H,67,79)(H,68,81)(H,69,78)(H,70,80)(H,75,76)(H,86,87)/b35-5+/t33-,34-,36?,37?,38-,39-,40?,41+,44?,45?,46?,47-/m0/s1
• InChIKey: WPQDEZMLTJXAHW-CEEYPBIASA-N
• XLogP: -2.82
• TPSA: 521.78 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.94
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid?

The IUPAC name of (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid (CID 177494836) is (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid.

What is the SMILES notation for (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid?

The canonical SMILES for (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid is C/C=C1/NC(=O)C([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)C([C@H](O)C(=O)O)NC(=O)C(CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C(CCN)NC(=O)C(NC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)COC(=O)C([C@H](O)CCl)NC1=O.

What is the InChIKey of (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid?

The InChIKey is WPQDEZMLTJXAHW-CEEYPBIASA-N. The full InChI is InChI=1S/C57H99ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34(72)29-42(74)62-40-32-89-57(88)45(41(73)31-58)69-48(78)35(5-2)63-54(84)44(33(3)71)68-51(81)38(25-28-61)66-55(85)46(47(77)56(86)87)70-50(80)36(23-20-21-26-59)64-52(82)39(30-43(75)76)67-49(79)37(24-27-60)65-53(40)83/h5,33-34,36-41,44-47,71-73,77H,4,6-32,59-61H2,1-3H3,(H,62,74)(H,63,84)(H,64,82)(H,65,83)(H,66,85)(H,67,79)(H,68,81)(H,69,78)(H,70,80)(H,75,76)(H,86,87)/b35-5+/t33-,34-,36?,37?,38-,39-,40?,41+,44?,45?,46?,47-/m0/s1.

What are the key properties of (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid?

(2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid has a molecular weight of 1291.94 g/mol, XLogP of -2.82, 34 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyicosanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 177494836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).