C183H195Cl4FN22O22 — CID 159104065
(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-N-[(2S)-6-(6-fluoro-3H-inden-1-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide;(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(3H-inden-1-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S,5S)-5-[[(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanoyl]amino]-2-(3H-inden-1-ylmethyl)-4-oxo-6-pyridin-4-ylhexanamide;(2S,5S)-5-[[(2R,5S)-5-(5-aminopentanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanoyl]amino]-2-(3H-inden-1-ylmethyl)-4-oxo-6-pyridin-4-ylhexanamide (PubChem CID 159104065) has the molecular formula C183H195Cl4FN22O22 and a molecular weight of 3215.51 g/mol. Its IUPAC name is (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-N-[(2S)-6-(6-fluoro-3H-inden-1-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide;(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(3H-inden-1-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S,5S)-5-[[(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanoyl]amino]-2-(3H-inden-1-ylmethyl)-4-oxo-6-pyridin-4-ylhexanamide;(2S,5S)-5-[[(2R,5S)-5-(5-aminopentanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanoyl]amino]-2-(3H-inden-1-ylmethyl)-4-oxo-6-pyridin-4-ylhexanamide.
| Compound Name | (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-N-[(2S)-6-(6-fluoro-3H-inden-1-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide;(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(3H-inden-1-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S,5S)-5-[[(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanoyl]amino]-2-(3H-inden-1-ylmethyl)-4-oxo-6-pyridin-4-ylhexanamide;(2S,5S)-5-[[(2R,5S)-5-(5-aminopentanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanoyl]amino]-2-(3H-inden-1-ylmethyl)-4-oxo-6-pyridin-4-ylhexanamide |
|---|---|
| PubChem CID | 159104065 |
| Molecular Formula | C183H195Cl4FN22O22 |
| Molecular Weight | 3215.51 g/mol |
| Exact Mass | 3211.36 |
| IUPAC Name | (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-N-[(2S)-6-(6-fluoro-3H-inden-1-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide;(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(3H-inden-1-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S,5S)-5-[[(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanoyl]amino]-2-(3H-inden-1-ylmethyl)-4-oxo-6-pyridin-4-ylhexanamide;(2S,5S)-5-[[(2R,5S)-5-(5-aminopentanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanoyl]amino]-2-(3H-inden-1-ylmethyl)-4-oxo-6-pyridin-4-ylhexanamide |
| SMILES | NCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)CCCC1=CCc2ccc(F)cc21.NCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)CCCC1=CCc2ccccc21.NCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C[C@H](CC1=CCc2ccccc21)C(N)=O.NCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C[C@H](CC1=CCc2ccccc21)C(N)=O |
| InChI | InChI=1S/C47H51ClN6O6.C46H49ClN6O6.C45H47ClFN5O5.C45H48ClN5O5/c48-36-12-8-29(9-13-36)21-34(26-44(57)42(53-45(58)7-3-4-18-49)24-35-28-52-40-15-14-37(55)27-39(35)40)47(60)54-41(22-30-16-19-51-20-17-30)43(56)25-33(46(50)59)23-32-11-10-31-5-1-2-6-38(31)32;47-35-11-7-28(8-12-35)20-33(25-43(56)41(52-44(57)6-3-17-48)23-34-27-51-39-14-13-36(54)26-38(34)39)46(59)53-40(21-29-15-18-50-19-16-29)42(55)24-32(45(49)58)22-31-10-9-30-4-1-2-5-37(30)31;46-34-11-6-28(7-12-34)21-32(24-43(55)41(51-44(56)5-2-18-48)23-33-27-50-39-15-14-36(53)26-38(33)39)45(57)52-40(22-29-16-19-49-20-17-29)42(54)4-1-3-30-8-9-31-10-13-35(47)25-37(30)31;46-35-14-10-29(11-15-35)23-33(26-43(54)41(50-44(55)9-4-20-47)25-34-28-49-39-17-16-36(52)27-38(34)39)45(56)51-40(24-30-18-21-48-22-19-30)42(53)8-3-6-32-13-12-31-5-1-2-7-37(31)32/h1-2,5-6,8-9,11-17,19-20,27-28,33-34,41-42,52,55H,3-4,7,10,18,21-26,49H2,(H2,50,59)(H,53,58)(H,54,60);1-2,4-5,7-8,10-16,18-19,26-27,32-33,40-41,51,54H,3,6,9,17,20-25,48H2,(H2,49,58)(H,52,57)(H,53,59);6-8,10-17,19-20,25-27,32,40-41,50,53H,1-5,9,18,21-24,48H2,(H,51,56)(H,52,57);1-2,5,7,10-11,13-19,21-22,27-28,33,40-41,49,52H,3-4,6,8-9,12,20,23-26,47H2,(H,50,55)(H,51,56)/t33-,34+,41-,42-;32-,33+,40-,41-;32-,40+,41+;33-,40+,41+/m0011/s1 |
| InChIKey | KDQPSGNRXKQPCC-PSUQKMGNSA-N |
| XLogP | 24.40 |
| TPSA | 755.26 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 83 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3215.51 |
| LogP ≤ 5 | 24.40 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|