C87H134N32O30S — CID 175925064
(4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[2-(carboxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175925064) has the molecular formula C87H134N32O30S and a molecular weight of 2140.29 g/mol. Its IUPAC name is (4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[2-(carboxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[2-(carboxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 175925064 |
| Molecular Formula | C87H134N32O30S |
| Molecular Weight | 2140.29 g/mol |
| Exact Mass | 2138.97 |
| IUPAC Name | (4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[2-(carboxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NCC(=O)O |
| InChI | InChI=1S/C87H134N32O30S/c1-43(72(136)108-54(27-32-150-2)81(145)110-48(8-4-29-99-87(95)96)75(139)111-50(15-21-60(89)121)77(141)113-52(17-23-62(91)123)80(144)117-57(34-45-36-97-42-105-45)82(146)116-56(33-44-11-13-46(120)14-12-44)73(137)104-39-67(128)101-38-66(127)103-41-71(134)135)106-74(138)47(7-3-28-98-86(93)94)109-78(142)53(20-26-70(132)133)114-83(147)58-9-5-30-118(58)85(149)59-10-6-31-119(59)84(148)55(18-24-63(92)124)115-79(143)51(16-22-61(90)122)112-76(140)49(19-25-69(130)131)107-68(129)40-102-65(126)37-100-64(125)35-88/h11-14,36,42-43,47-59,120H,3-10,15-35,37-41,88H2,1-2H3,(H2,89,121)(H2,90,122)(H2,91,123)(H2,92,124)(H,97,105)(H,100,125)(H,101,128)(H,102,126)(H,103,127)(H,104,137)(H,106,138)(H,107,129)(H,108,136)(H,109,142)(H,110,145)(H,111,139)(H,112,140)(H,113,141)(H,114,147)(H,115,143)(H,116,146)(H,117,144)(H,130,131)(H,132,133)(H,134,135)(H4,93,94,98)(H4,95,96,99)/t43-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1 |
| InChIKey | JWHHSKDOTMPQIN-UNNQIAJESA-N |
| XLogP | -14.58 |
| TPSA | 1018.31 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 150 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2140.29 |
| LogP ≤ 5 | -14.58 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|