C101H139N19O27 — CID 161295303
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate (PubChem CID 161295303) has the molecular formula C101H139N19O27 and a molecular weight of 2051.33 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate.
| Compound Name | [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate |
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| PubChem CID | 161295303 |
| Molecular Formula | C101H139N19O27 |
| Molecular Weight | 2051.33 g/mol |
| Exact Mass | 2050.01 |
| IUPAC Name | [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate |
| SMILES | CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCN)cc1.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CCCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1 |
| InChI | InChI=1S/C36H44N6O11.C33H48N6O8.C32H47N7O8/c1-23(2)33(40-30(44)8-4-3-5-20-41-31(45)17-18-32(41)46)29(43)21-25(7-6-19-38-35(37)48)34(47)39-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)42(50)51;1-4-17-36-33(46)47-21-23-11-13-25(14-12-23)37-31(44)24(9-8-18-35-32(34)45)20-26(40)30(22(2)3)38-27(41)10-6-5-7-19-39-28(42)15-16-29(39)43;1-21(2)29(38-26(41)8-4-3-5-18-39-27(42)13-14-28(39)43)25(40)19-23(7-6-16-35-31(34)45)30(44)37-24-11-9-22(10-12-24)20-47-32(46)36-17-15-33/h9-18,23,25,33H,3-8,19-22H2,1-2H3,(H,39,47)(H,40,44)(H3,37,38,48);11-16,22,24,30H,4-10,17-21H2,1-3H3,(H,36,46)(H,37,44)(H,38,41)(H3,34,35,45);9-14,21,23,29H,3-8,15-20,33H2,1-2H3,(H,36,46)(H,37,44)(H,38,41)(H3,34,35,45)/t25-,33+;24?,30-;23-,29+/m101/s1 |
| InChIKey | VGWWCGHLTPTEST-XZVKCLIYSA-N |
| XLogP | 8.27 |
| TPSA | 684.66 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 147 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2051.33 |
| LogP ≤ 5 | 8.27 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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