2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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

C53H83ClN12O20 — CID 6481152

About 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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 6481152) has the molecular formula C53H83ClN12O20 and a molecular weight of 1243.76 g/mol. Its IUPAC name is 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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: 6481152
• Molecular Formula: C53H83ClN12O20
• Molecular Weight: 1243.76 g/mol
• Exact Mass: 1242.55
• IUPAC Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCc2cccc(OCCCCC)c2)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H](C(O)C(=O)O)NC1=O
• InChI: InChI=1S/C53H83ClN12O20/c1-4-6-9-21-85-30-12-10-11-28(22-30)14-15-29(68)23-38(70)58-36-26-86-53(84)41(37(69)25-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(27(3)67)64-47(77)34(17-20-57)61-45(75)32(13-7-8-18-55)60-48(78)35(24-39(71)72)63-46(76)33(16-19-56)62-49(36)79/h5,10-12,22,27,29,32-37,40-43,67-69,73H,4,6-9,13-21,23-26,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83)/b31-5+/t27-,29+,32-,33+,34-,35-,36-,37+,40-,41-,42-,43?/m0/s1
• InChIKey: JMUAFFJKLXIRDM-NKHCHVSASA-N
• XLogP: -5.88
• TPSA: 531.01 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.76
LogP ≤ 5	-5.88
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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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 6481152) is 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCc2cccc(OCCCCC)c2)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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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 JMUAFFJKLXIRDM-NKHCHVSASA-N. The full InChI is InChI=1S/C53H83ClN12O20/c1-4-6-9-21-85-30-12-10-11-28(22-30)14-15-29(68)23-38(70)58-36-26-86-53(84)41(37(69)25-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(27(3)67)64-47(77)34(17-20-57)61-45(75)32(13-7-8-18-55)60-48(78)35(24-39(71)72)63-46(76)33(16-19-56)62-49(36)79/h5,10-12,22,27,29,32-37,40-43,67-69,73H,4,6-9,13-21,23-26,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83)/b31-5+/t27-,29+,32-,33+,34-,35-,36-,37+,40-,41-,42-,43?/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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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 1243.76 g/mol, XLogP of -5.88, 26 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)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]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 6481152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).