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

C55H97ClN14O18 — CID 6475916

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

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid (PubChem CID 6475916) has the molecular formula C55H97ClN14O18 and a molecular weight of 1277.91 g/mol. Its IUPAC name is 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
• PubChem CID: 6475916
• Molecular Formula: C55H97ClN14O18
• Molecular Weight: 1277.91 g/mol
• Exact Mass: 1276.68
• IUPAC Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
• SMILES: C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H](C(O)C(=O)NCCN(C)C)NC1=O
• InChI: InChI=1S/C55H97ClN14O18/c1-6-8-9-10-11-12-13-14-15-18-32(72)27-40(74)61-38-30-88-55(87)43(39(73)29-56)68-53(85)44(45(77)54(86)60-25-26-70(4)5)69-46(78)33(7-2)62-52(84)42(31(3)71)67-49(81)36(21-24-59)64-47(79)34(19-16-17-22-57)63-50(82)37(28-41(75)76)66-48(80)35(20-23-58)65-51(38)83/h7,31-32,34-39,42-45,71-73,77H,6,8-30,57-59H2,1-5H3,(H,60,86)(H,61,74)(H,62,84)(H,63,82)(H,64,79)(H,65,83)(H,66,80)(H,67,81)(H,68,85)(H,69,78)(H,75,76)/b33-7+/t31-,32-,34-,35+,36-,37-,38-,39+,42-,43-,44-,45?/m0/s1
• InChIKey: QUIIVQOUABRTIN-FYFNMKSUSA-N
• XLogP: -5.57
• TPSA: 516.82 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.91
LogP ≤ 5	-5.57
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid (CID 6475916) is 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid.

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

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

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

The InChIKey is QUIIVQOUABRTIN-FYFNMKSUSA-N. The full InChI is InChI=1S/C55H97ClN14O18/c1-6-8-9-10-11-12-13-14-15-18-32(72)27-40(74)61-38-30-88-55(87)43(39(73)29-56)68-53(85)44(45(77)54(86)60-25-26-70(4)5)69-46(78)33(7-2)62-52(84)42(31(3)71)67-49(81)36(21-24-59)64-47(79)34(19-16-17-22-57)63-50(82)37(28-41(75)76)66-48(80)35(20-23-58)65-51(38)83/h7,31-32,34-39,42-45,71-73,77H,6,8-30,57-59H2,1-5H3,(H,60,86)(H,61,74)(H,62,84)(H,63,82)(H,64,79)(H,65,83)(H,66,80)(H,67,81)(H,68,85)(H,69,78)(H,75,76)/b33-7+/t31-,32-,34-,35+,36-,37-,38-,39+,42-,43-,44-,45?/m0/s1.

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

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid has a molecular weight of 1277.91 g/mol, XLogP of -5.57, 31 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid is sourced from PubChem (CID 6475916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).