C69H116N16O14 — CID 44584907
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 44584907) has the molecular formula C69H116N16O14 and a molecular weight of 1393.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
|---|---|
| PubChem CID | 44584907 |
| Molecular Formula | C69H116N16O14 |
| Molecular Weight | 1393.78 g/mol |
| Exact Mass | 1392.89 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
| InChI | InChI=1S/C69H116N16O14/c1-12-42(10)56(66(96)78-48(23-16-18-30-70)59(89)81-53(36-44-21-14-13-15-22-44)63(93)80-51(34-39(4)5)62(92)82-54(68(98)99)37-45-26-28-46(87)29-27-45)84-64(94)52(35-40(6)7)79-60(90)50(25-20-32-75-69(73)74)77-65(95)55(41(8)9)83-67(97)57(43(11)86)85-61(91)49(24-17-19-31-71)76-58(88)47(72)33-38(2)3/h13-15,21-22,26-29,38-43,47-57,86-87H,12,16-20,23-25,30-37,70-72H2,1-11H3,(H,76,88)(H,77,95)(H,78,96)(H,79,90)(H,80,93)(H,81,89)(H,82,92)(H,83,97)(H,84,94)(H,85,91)(H,98,99)(H4,73,74,75)/t42-,43+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1 |
| InChIKey | AFWDNKIQCREALJ-MJPNBWRMSA-N |
| XLogP | -0.03 |
| TPSA | 511.22 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 99 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1393.78 |
| LogP ≤ 5 | -0.03 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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