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

C56H98ClN13O18 — CID 177485025

About (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid (PubChem CID 177485025) has the molecular formula C56H98ClN13O18 and a molecular weight of 1276.93 g/mol. Its IUPAC name is (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid
• PubChem CID: 177485025
• Molecular Formula: C56H98ClN13O18
• Molecular Weight: 1276.93 g/mol
• Exact Mass: 1275.68
• IUPAC Name: (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-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)NCCCCC)NC(=O)C(CCN)NC(=O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)C([C@H](O)CCl)NC1=O
• InChI: InChI=1S/C56H98ClN13O18/c1-5-8-10-11-12-13-14-15-16-20-33(72)28-42(75)62-39-31-88-56(87)44(40(73)30-57)69-47(77)34(7-3)63-53(83)43(32(4)71)68-50(80)37(23-26-60)66-54(84)45(46(76)55(85)86)70-49(79)35(21-17-18-24-58)64-51(81)38(29-41(74)61-27-19-9-6-2)67-48(78)36(22-25-59)65-52(39)82/h7,32-33,35-40,43-46,71-73,76H,5-6,8-31,58-60H2,1-4H3,(H,61,74)(H,62,75)(H,63,83)(H,64,81)(H,65,82)(H,66,84)(H,67,78)(H,68,80)(H,69,77)(H,70,79)(H,85,86)/b34-7+/t32-,33+,35?,36?,37-,38-,39?,40+,43?,44?,45?,46-/m0/s1
• InChIKey: BWOBBWCGSDQJAJ-CTEJVFLPSA-N
• XLogP: -3.94
• TPSA: 513.58 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.93
LogP ≤ 5	-3.94
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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid (CID 177485025) is (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-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)NCCCCC)NC(=O)C(CCN)NC(=O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid?

The InChIKey is BWOBBWCGSDQJAJ-CTEJVFLPSA-N. The full InChI is InChI=1S/C56H98ClN13O18/c1-5-8-10-11-12-13-14-15-16-20-33(72)28-42(75)62-39-31-88-56(87)44(40(73)30-57)69-47(77)34(7-3)63-53(83)43(32(4)71)68-50(80)37(23-26-60)66-54(84)45(46(76)55(85)86)70-49(79)35(21-17-18-24-58)64-51(81)38(29-41(74)61-27-19-9-6-2)67-48(78)36(22-25-59)65-52(39)82/h7,32-33,35-40,43-46,71-73,76H,5-6,8-31,58-60H2,1-4H3,(H,61,74)(H,62,75)(H,63,83)(H,64,81)(H,65,82)(H,66,84)(H,67,78)(H,68,80)(H,69,77)(H,70,79)(H,85,86)/b34-7+/t32-,33+,35?,36?,37-,38-,39?,40+,43?,44?,45?,46-/m0/s1.

What are the key properties of (2S)-2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid has a molecular weight of 1276.93 g/mol, XLogP of -3.94, 32 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)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-15-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 177485025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).