2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic acid

C54H91ClN12O18 — CID 6476101

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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic acid (PubChem CID 6476101) has the molecular formula C54H91ClN12O18 and a molecular weight of 1231.84 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic acid
• PubChem CID: 6476101
• Molecular Formula: C54H91ClN12O18
• Molecular Weight: 1231.84 g/mol
• Exact Mass: 1230.63
• 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic 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)C2CC2)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)O)NC1=O
• InChI: InChI=1S/C54H91ClN12O18/c1-4-6-7-8-9-10-11-12-13-16-31(69)25-40(72)59-37-28-85-54(84)42(39(71)27-55)66-52(81)43(44(73)53(82)83)67-45(74)32(5-2)60-51(80)41(29(3)68)65-48(77)35(21-24-58)62-46(75)33(17-14-15-22-56)61-49(78)36(26-38(70)30-18-19-30)64-47(76)34(20-23-57)63-50(37)79/h5,29-31,33-37,39,41-44,68-69,71,73H,4,6-28,56-58H2,1-3H3,(H,59,72)(H,60,80)(H,61,78)(H,62,75)(H,63,79)(H,64,76)(H,65,77)(H,66,81)(H,67,74)(H,82,83)/b32-5+/t29-,31-,33-,34+,35-,36-,37-,39+,41-,42-,43-,44?/m0/s1
• InChIKey: JMTXUISAIDETGQ-CGVQMTMFSA-N
• XLogP: -4.26
• TPSA: 501.55 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.84
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	17
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 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic acid (CID 6476101) 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic 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)C2CC2)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)O)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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic acid?

The InChIKey is JMTXUISAIDETGQ-CGVQMTMFSA-N. The full InChI is InChI=1S/C54H91ClN12O18/c1-4-6-7-8-9-10-11-12-13-16-31(69)25-40(72)59-37-28-85-54(84)42(39(71)27-55)66-52(81)43(44(73)53(82)83)67-45(74)32(5-2)60-51(80)41(29(3)68)65-48(77)35(21-24-58)62-46(75)33(17-14-15-22-56)61-49(78)36(26-38(70)30-18-19-30)64-47(76)34(20-23-57)63-50(37)79/h5,29-31,33-37,39,41-44,68-69,71,73H,4,6-28,56-58H2,1-3H3,(H,59,72)(H,60,80)(H,61,78)(H,62,75)(H,63,79)(H,64,76)(H,65,77)(H,66,81)(H,67,74)(H,82,83)/b32-5+/t29-,31-,33-,34+,35-,36-,37-,39+,41-,42-,43-,44?/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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic acid has a molecular weight of 1231.84 g/mol, XLogP of -4.26, 29 rotatable bonds, 17 hydrogen bond donors, and 20 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]-21-(2-cyclopropyl-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-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 6476101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).