(3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid

C57H90N12O21 — CID 170454692

About (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid (PubChem CID 170454692) has the molecular formula C57H90N12O21 and a molecular weight of 1279.41 g/mol. Its IUPAC name is (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid
• PubChem CID: 170454692
• Molecular Formula: C57H90N12O21
• Molecular Weight: 1279.41 g/mol
• Exact Mass: 1278.63
• IUPAC Name: (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)CC/C=C\C=C\C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(C)C(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N2C(O)[C@H](C)C[C@H]2C(=O)NC1C)C(C)C(=O)O
• InChI: InChI=1S/C57H90N12O21/c1-11-27(6)18-14-12-13-15-20-35(70)63-40(29(8)55(85)86)50(80)67-42-31(10)60-47(77)34-22-28(7)53(83)69(34)54(84)39(26(4)5)66-49(79)41(30(9)56(87)88)64-36(71)24-59-45(75)33(23-37(72)73)62-52(82)43(44(74)57(89)90)68-46(76)32(19-16-17-21-58)61-48(78)38(25(2)3)65-51(42)81/h12-13,15,20,25-34,38-44,53,74,83H,11,14,16-19,21-24,58H2,1-10H3,(H,59,75)(H,60,77)(H,61,78)(H,62,82)(H,63,70)(H,64,71)(H,65,81)(H,66,79)(H,67,80)(H,68,76)(H,72,73)(H,85,86)(H,87,88)(H,89,90)/b13-12-,20-15+/t27?,28-,29?,30?,31?,32+,33+,34+,38-,39+,40+,41-,42+,43+,44?,53?/m1/s1
• InChIKey: HBGAXMBFNXQHQE-WFOUGYRJSA-N
• XLogP: -4.20
• TPSA: 526.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.41
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid (CID 170454692) is (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid is CCC(C)CC/C=C\C=C\C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(C)C(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N2C(O)[C@H](C)C[C@H]2C(=O)NC1C)C(C)C(=O)O.

What is the InChIKey of (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid?

The InChIKey is HBGAXMBFNXQHQE-WFOUGYRJSA-N. The full InChI is InChI=1S/C57H90N12O21/c1-11-27(6)18-14-12-13-15-20-35(70)63-40(29(8)55(85)86)50(80)67-42-31(10)60-47(77)34-22-28(7)53(83)69(34)54(84)39(26(4)5)66-49(79)41(30(9)56(87)88)64-36(71)24-59-45(75)33(23-37(72)73)62-52(82)43(44(74)57(89)90)68-46(76)32(19-16-17-21-58)61-48(78)38(25(2)3)65-51(42)81/h12-13,15,20,25-34,38-44,53,74,83H,11,14,16-19,21-24,58H2,1-10H3,(H,59,75)(H,60,77)(H,61,78)(H,62,82)(H,63,70)(H,64,71)(H,65,81)(H,66,79)(H,67,80)(H,68,76)(H,72,73)(H,85,86)(H,87,88)(H,89,90)/b13-12-,20-15+/t27?,28-,29?,30?,31?,32+,33+,34+,38-,39+,40+,41-,42+,43+,44?,53?/m1/s1.

What are the key properties of (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid has a molecular weight of 1279.41 g/mol, XLogP of -4.20, 23 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-31-hydroxy-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170454692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).