(3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid

C56H88N12O21 — CID 170454744

About (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 170454744) has the molecular formula C56H88N12O21 and a molecular weight of 1265.38 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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid
• PubChem CID: 170454744
• Molecular Formula: C56H88N12O21
• Molecular Weight: 1265.38 g/mol
• Exact Mass: 1264.62
• 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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CCC1OC1/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[C@H](C)C[C@H]2C(=O)NC1C)C(C)C(=O)O
• InChI: InChI=1S/C56H88N12O21/c1-23(2)14-15-33-34(89-33)16-17-35(69)62-40(27(8)54(83)84)50(79)66-42-29(10)59-47(76)32-19-26(7)22-68(32)53(82)39(25(5)6)65-49(78)41(28(9)55(85)86)63-36(70)21-58-45(74)31(20-37(71)72)61-52(81)43(44(73)56(87)88)67-46(75)30(13-11-12-18-57)60-48(77)38(24(3)4)64-51(42)80/h16-17,23-34,38-44,73H,11-15,18-22,57H2,1-10H3,(H,58,74)(H,59,76)(H,60,77)(H,61,81)(H,62,69)(H,63,70)(H,64,80)(H,65,78)(H,66,79)(H,67,75)(H,71,72)(H,83,84)(H,85,86)(H,87,88)/b17-16+/t26-,27?,28?,29?,30+,31+,32+,33?,34?,38-,39+,40+,41-,42+,43+,44?/m1/s1
• InChIKey: HTWICWQAGFRRNR-VFHOQGJLSA-N
• XLogP: -4.70
• TPSA: 519.29 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.38
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	16
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': 'Three-membered_heterocycle', '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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid (CID 170454744) is (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid is CC(C)CCC1OC1/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[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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid?

The InChIKey is HTWICWQAGFRRNR-VFHOQGJLSA-N. The full InChI is InChI=1S/C56H88N12O21/c1-23(2)14-15-33-34(89-33)16-17-35(69)62-40(27(8)54(83)84)50(79)66-42-29(10)59-47(76)32-19-26(7)22-68(32)53(82)39(25(5)6)65-49(78)41(28(9)55(85)86)63-36(70)21-58-45(74)31(20-37(71)72)61-52(81)43(44(73)56(87)88)67-46(75)30(13-11-12-18-57)60-48(77)38(24(3)4)64-51(42)80/h16-17,23-34,38-44,73H,11-15,18-22,57H2,1-10H3,(H,58,74)(H,59,76)(H,60,77)(H,61,81)(H,62,69)(H,63,70)(H,64,80)(H,65,78)(H,66,79)(H,67,75)(H,71,72)(H,83,84)(H,85,86)(H,87,88)/b17-16+/t26-,27?,28?,29?,30+,31+,32+,33?,34?,38-,39+,40+,41-,42+,43+,44?/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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 1265.38 g/mol, XLogP of -4.70, 22 rotatable bonds, 16 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)-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-[[(E)-3-[3-(3-methylbutyl)oxiran-2-yl]prop-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170454744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).