C145H209N17O32 — CID 157360347
benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;cyclopentyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-3-(dimethylamino)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 157360347) has the molecular formula C145H209N17O32 and a molecular weight of 2702.35 g/mol. Its IUPAC name is benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;cyclopentyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-3-(dimethylamino)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
| Compound Name | benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;cyclopentyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-3-(dimethylamino)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate |
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| PubChem CID | 157360347 |
| Molecular Formula | C145H209N17O32 |
| Molecular Weight | 2702.35 g/mol |
| Exact Mass | 2700.52 |
| IUPAC Name | benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;cyclopentyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-3-(dimethylamino)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate |
| SMILES | CC(C)C[C@H](NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OC(C)c1ccccc1)CC1CCNC1=O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OC1CCCC1)CC1CCNC1=O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CN(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C |
| InChI | InChI=1S/C39H54N4O8.C38H52N4O8.C36H54N4O8.C32H49N5O8/c1-25(2)22-32(42-37(47)34(27(4)51-39(5,6)7)43-38(48)49-24-28-14-10-8-11-15-28)36(46)41-31(23-30-20-21-40-35(30)45)18-19-33(44)50-26(3)29-16-12-9-13-17-29;1-25(2)21-31(41-36(46)33(26(3)50-38(4,5)6)42-37(47)49-24-28-15-11-8-12-16-28)35(45)40-30(22-29-19-20-39-34(29)44)17-18-32(43)48-23-27-13-9-7-10-14-27;1-23(2)20-29(33(43)38-27(21-26-18-19-37-32(26)42)16-17-30(41)47-28-14-10-11-15-28)39-34(44)31(24(3)48-36(4,5)6)40-35(45)46-22-25-12-8-7-9-13-25;1-8-43-26(38)15-14-24(18-23-16-17-33-28(23)39)34-29(40)25(19-37(6)7)35-30(41)27(21(2)45-32(3,4)5)36-31(42)44-20-22-12-10-9-11-13-22/h8-19,25-27,30-32,34H,20-24H2,1-7H3,(H,40,45)(H,41,46)(H,42,47)(H,43,48);7-18,25-26,29-31,33H,19-24H2,1-6H3,(H,39,44)(H,40,45)(H,41,46)(H,42,47);7-9,12-13,16-17,23-24,26-29,31H,10-11,14-15,18-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);9-15,21,23-25,27H,8,16-20H2,1-7H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/b19-18+;18-17+;17-16+;15-14+/t26?,27?,30?,31-,32+,34?;26?,29?,30-,31+,33+;24?,26?,27-,29+,31+;21?,23-,24+,25-,27-/m1110/s1 |
| InChIKey | BIOKTIJROAJHLB-YVEQZONISA-N |
| XLogP | 14.94 |
| TPSA | 647.88 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2702.35 |
| LogP ≤ 5 | 14.94 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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