C131H232N31O38P — CID 159212689
(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]methoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 159212689) has the molecular formula C131H232N31O38P and a molecular weight of 2880.45 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]methoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
| Compound Name | (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]methoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
|---|---|
| PubChem CID | 159212689 |
| Molecular Formula | C131H232N31O38P |
| Molecular Weight | 2880.45 g/mol |
| Exact Mass | 2878.69 |
| IUPAC Name | (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]methoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES | CC(O)C(NC(=O)CNC(=O)COCOCC(=O)NCC(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)O)C(C)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)OC(=O)CCCCCCCCCCCCCCC |
| InChI | InChI=1S/C70H128N11O18P.C61H104N20O20/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-42-62(86)96-51-54(99-63(87)43-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-98-100(94,95)97-49-46-74-59(83)40-32-41-60(84)76-50-61(85)79-64(53(3)82)66(89)77-55(36-30-31-44-71)67(90)81-48-35-39-58(81)68(91)80-47-34-38-57(80)65(88)78-56(69(92)93)37-33-45-75-70(72)73;1-34(82)48(52(90)72-36(13-3-5-21-62)54(92)80-27-11-19-42(80)56(94)78-25-9-17-40(78)50(88)74-38(58(96)97)15-7-23-68-60(64)65)76-44(84)29-70-46(86)31-100-33-101-32-47(87)71-30-45(85)77-49(35(2)83)53(91)73-37(14-4-6-22-63)55(93)81-28-12-20-43(81)57(95)79-26-10-18-41(79)51(89)75-39(59(98)99)16-8-24-69-61(66)67/h53-58,64,82H,4-52,71H2,1-3H3,(H,74,83)(H,76,84)(H,77,89)(H,78,88)(H,79,85)(H,92,93)(H,94,95)(H4,72,73,75);34-43,48-49,82-83H,3-33,62-63H2,1-2H3,(H,70,86)(H,71,87)(H,72,90)(H,73,91)(H,74,88)(H,75,89)(H,76,84)(H,77,85)(H,96,97)(H,98,99)(H4,64,65,68)(H4,66,67,69)/t;34?,35?,36-,37-,38-,39+,40-,41-,42-,43-,48?,49?/m.0/s1 |
| InChIKey | KQRRVJXEDRTZRN-POQLQVSVSA-N |
| XLogP | -1.60 |
| TPSA | 1070.83 Ų |
| H-Bond Donors | 29 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 105 |
| Heavy Atoms | 201 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2880.45 |
| LogP ≤ 5 | -1.60 |
| H-Bond Donors ≤ 5 | 29 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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