(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-(3-hydroxyhexadecanoylamino)-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

C53H91ClN12O19 — CID 177463476

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-(3-hydroxyhexadecanoylamino)-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-(3-hydroxyhexadecanoylamino)-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 177463476) has the molecular formula C53H91ClN12O19 and a molecular weight of 1235.83 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-(3-hydroxyhexadecanoylamino)-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-(3-hydroxyhexadecanoylamino)-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: 177463476
• Molecular Formula: C53H91ClN12O19
• Molecular Weight: 1235.83 g/mol
• Exact Mass: 1234.62
• 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-(3-hydroxyhexadecanoylamino)-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)CC(O)CCCCCCCCCCCCC)COC(=O)C([C@H](O)CCl)NC1=O
• InChI: InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)62-51(81)42(43(73)52(82)83)66-46(76)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-45(75)33(20-23-56)61-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,79)(H,62,81)(H,63,75)(H,64,77)(H,65,74)(H,66,76)(H,71,72)(H,82,83)/b31-5+/t29-,30?,32?,33?,34-,35-,36?,37+,40?,41?,42?,43-/m0/s1
• InChIKey: YJSWDNALNIKXKY-RVLQMZJESA-N
• XLogP: -4.38
• TPSA: 521.78 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.83
LogP ≤ 5	-4.38
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-(3-hydroxyhexadecanoylamino)-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-(3-hydroxyhexadecanoylamino)-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 177463476) 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-(3-hydroxyhexadecanoylamino)-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-(3-hydroxyhexadecanoylamino)-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-(3-hydroxyhexadecanoylamino)-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)CC(O)CCCCCCCCCCCCC)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-(3-hydroxyhexadecanoylamino)-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 YJSWDNALNIKXKY-RVLQMZJESA-N. The full InChI is InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)62-51(81)42(43(73)52(82)83)66-46(76)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-45(75)33(20-23-56)61-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,79)(H,62,81)(H,63,75)(H,64,77)(H,65,74)(H,66,76)(H,71,72)(H,82,83)/b31-5+/t29-,30?,32?,33?,34-,35-,36?,37+,40?,41?,42?,43-/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-(3-hydroxyhexadecanoylamino)-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-(3-hydroxyhexadecanoylamino)-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 1235.83 g/mol, XLogP of -4.38, 30 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-(3-hydroxyhexadecanoylamino)-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 177463476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).