C148H249N35O27 — CID 56851236
(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]-N-[(2S)-1-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[bis[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 56851236) has the molecular formula C148H249N35O27 and a molecular weight of 2950.84 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]-N-[(2S)-1-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[bis[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
| Compound Name | (2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]-N-[(2S)-1-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[bis[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
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| PubChem CID | 56851236 |
| Molecular Formula | C148H249N35O27 |
| Molecular Weight | 2950.84 g/mol |
| Exact Mass | 2948.92 |
| IUPAC Name | (2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]-N-[(2S)-1-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[bis[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(C)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)CC)C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(C)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)CC)C(N)=O |
| InChI | InChI=1S/C148H249N35O27/c1-19-93(12)123(126(158)188)174-131(193)111(86-102-87-159-88-160-102)169-138(200)122(62-36-45-75-157)183(147(209)124(94(13)20-2)175-127(189)103(54-28-37-67-149)165-129(191)109(84-100-50-24-22-25-51-100)167-136(198)120(60-34-43-73-155)181(143(205)112(80-89(4)5)170-132(194)116-63-46-76-177(116)139(201)105(161-96(15)184)56-30-39-69-151)144(206)113(81-90(6)7)171-133(195)117-64-47-77-178(117)140(202)106(162-97(16)185)57-31-40-70-152)148(210)125(95(14)21-3)176-128(190)104(55-29-38-68-150)166-130(192)110(85-101-52-26-23-27-53-101)168-137(199)121(61-35-44-74-156)182(145(207)114(82-91(8)9)172-134(196)118-65-48-78-179(118)141(203)107(163-98(17)186)58-32-41-71-153)146(208)115(83-92(10)11)173-135(197)119-66-49-79-180(119)142(204)108(164-99(18)187)59-33-42-72-154/h22-27,50-53,87-95,103-125H,19-21,28-49,54-86,149-157H2,1-18H3,(H2,158,188)(H,159,160)(H,161,184)(H,162,185)(H,163,186)(H,164,187)(H,165,191)(H,166,192)(H,167,198)(H,168,199)(H,169,200)(H,170,194)(H,171,195)(H,172,196)(H,173,197)(H,174,193)(H,175,189)(H,176,190)/t93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-/m0/s1 |
| InChIKey | WBQHWAYNLTXLKH-CFGOMQOQSA-N |
| XLogP | 1.38 |
| TPSA | 964.93 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 98 |
| Heavy Atoms | 210 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2950.84 |
| LogP ≤ 5 | 1.38 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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