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

C57H91ClN12O20 — CID 73345386

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

(2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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 73345386) has the molecular formula C57H91ClN12O20 and a molecular weight of 1299.87 g/mol. Its IUPAC name is (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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: (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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: 73345386
• Molecular Formula: C57H91ClN12O20
• Molecular Weight: 1299.87 g/mol
• Exact Mass: 1298.62
• IUPAC Name: (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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)CC(O)CCc2cccc(OCCCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O
• InChI: InChI=1S/C57H91ClN12O20/c1-4-6-7-8-9-10-13-25-89-34-16-14-15-32(26-34)18-19-33(72)27-42(74)62-40-30-90-57(88)45(41(73)29-58)69-55(85)46(47(77)56(86)87)70-48(78)35(5-2)63-54(84)44(31(3)71)68-51(81)38(21-24-61)65-49(79)36(17-11-12-22-59)64-52(82)39(28-43(75)76)67-50(80)37(20-23-60)66-53(40)83/h5,14-16,26,31,33,36-41,44-47,71-73,77H,4,6-13,17-25,27-30,59-61H2,1-3H3,(H,62,74)(H,63,84)(H,64,82)(H,65,79)(H,66,83)(H,67,80)(H,68,81)(H,69,85)(H,70,78)(H,75,76)(H,86,87)/b35-5-/t31-,33?,36-,37-,38-,39-,40+,41-,44+,45-,46+,47+/m1/s1
• InChIKey: TVNJDXRWVZOSKD-KNEUGKIYSA-N
• XLogP: -4.32
• TPSA: 531.01 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.87
LogP ≤ 5	-4.32
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 (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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 (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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 73345386) is (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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 (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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 (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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)CC(O)CCc2cccc(OCCCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O.

What is the InChIKey of (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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 TVNJDXRWVZOSKD-KNEUGKIYSA-N. The full InChI is InChI=1S/C57H91ClN12O20/c1-4-6-7-8-9-10-13-25-89-34-16-14-15-32(26-34)18-19-33(72)27-42(74)62-40-30-90-57(88)45(41(73)29-58)69-55(85)46(47(77)56(86)87)70-48(78)35(5-2)63-54(84)44(31(3)71)68-51(81)38(21-24-61)65-49(79)36(17-11-12-22-59)64-52(82)39(28-43(75)76)67-50(80)37(20-23-60)66-53(40)83/h5,14-16,26,31,33,36-41,44-47,71-73,77H,4,6-13,17-25,27-30,59-61H2,1-3H3,(H,62,74)(H,63,84)(H,64,82)(H,65,79)(H,66,83)(H,67,80)(H,68,81)(H,69,85)(H,70,78)(H,75,76)(H,86,87)/b35-5-/t31-,33?,36-,37-,38-,39-,40+,41-,44+,45-,46+,47+/m1/s1.

What are the key properties of (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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?

(2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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 1299.87 g/mol, XLogP of -4.32, 30 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R,6S,9Z,12S,15R,18R,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-nonoxyphenyl)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 73345386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).