C109H180BrN31O28 — CID 171345833
(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 171345833) has the molecular formula C109H180BrN31O28 and a molecular weight of 2452.73 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.
| Compound Name | (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 171345833 |
| Molecular Formula | C109H180BrN31O28 |
| Molecular Weight | 2452.73 g/mol |
| Exact Mass | 2450.28 |
| IUPAC Name | (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide |
| SMILES | C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 |
| InChI | InChI=1S/C109H180BrN31O28/c1-62(67-38-41-69(42-39-67)124-93(152)70-56-68(110)40-43-83(70)146)137-169-61-88(151)136-92(66(5)145)105(164)132-78(33-13-21-51-118)109(168)141-55-25-37-82(141)101(160)128-74(29-9-17-47-114)97(156)123-60-87(150)135-91(65(4)144)104(163)131-77(32-12-20-50-117)108(167)140-54-24-36-81(140)100(159)127-73(28-8-16-46-113)96(155)122-59-86(149)134-90(64(3)143)103(162)130-76(31-11-19-49-116)107(166)139-53-23-35-80(139)99(158)126-72(27-7-15-45-112)95(154)121-58-85(148)133-89(63(2)142)102(161)129-75(30-10-18-48-115)106(165)138-52-22-34-79(138)98(157)125-71(26-6-14-44-111)94(153)120-57-84(119)147/h38-43,56,63-66,71-82,89-92,142-146H,6-37,44-55,57-61,111-118H2,1-5H3,(H2,119,147)(H,120,153)(H,121,154)(H,122,155)(H,123,156)(H,124,152)(H,125,157)(H,126,158)(H,127,159)(H,128,160)(H,129,161)(H,130,162)(H,131,163)(H,132,164)(H,133,148)(H,134,149)(H,135,150)(H,136,151)/b137-62+/t63-,64-,65-,66-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,89+,90+,91+,92+/m1/s1 |
| InChIKey | MMYZOAGZZUYPKI-JFFOZWLISA-N |
| XLogP | -8.57 |
| TPSA | 949.93 Ų |
| H-Bond Donors | 31 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 169 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2452.73 |
| LogP ≤ 5 | -8.57 |
| H-Bond Donors ≤ 5 | 31 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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