C63H120N22O12 — CID 11378370
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 11378370) has the molecular formula C63H120N22O12 and a molecular weight of 1377.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide.
| Compound Name | (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide |
|---|---|
| PubChem CID | 11378370 |
| Molecular Formula | C63H120N22O12 |
| Molecular Weight | 1377.79 g/mol |
| Exact Mass | 1376.95 |
| IUPAC Name | (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(N)=O |
| InChI | InChI=1S/C63H120N22O12/c1-31(2)25-40(64)53(90)75-37(13)50(87)79-42(20-17-23-73-62(68)69)55(92)82-47(29-35(9)10)59(96)85-46(28-34(7)8)58(95)77-39(15)52(89)80-43(21-18-24-74-63(70)71)56(93)83-48(30-36(11)12)60(97)84-45(27-33(5)6)57(94)76-38(14)51(88)78-41(19-16-22-72-61(66)67)54(91)81-44(49(65)86)26-32(3)4/h31-48H,16-30,64H2,1-15H3,(H2,65,86)(H,75,90)(H,76,94)(H,77,95)(H,78,88)(H,79,87)(H,80,89)(H,81,91)(H,82,92)(H,83,93)(H,84,97)(H,85,96)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 |
| InChIKey | RVWZHYVKCRRLGB-AUKLCZKGSA-N |
| XLogP | -3.37 |
| TPSA | 582.41 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 97 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1377.79 |
| LogP ≤ 5 | -3.37 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 16 |
| 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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