C103H173N25O33 — CID 25259496
2-[4-[2-[[2-[[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 25259496) has the molecular formula C103H173N25O33 and a molecular weight of 2289.66 g/mol. Its IUPAC name is 2-[4-[2-[[2-[[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
| Compound Name | 2-[4-[2-[[2-[[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
|---|---|
| PubChem CID | 25259496 |
| Molecular Formula | C103H173N25O33 |
| Molecular Weight | 2289.66 g/mol |
| Exact Mass | 2288.26 |
| IUPAC Name | 2-[4-[2-[[2-[[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCCCCCCCCCNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)[C@@H](C)O)C(=O)NCCC(N)=O |
| InChI | InChI=1S/C103H173N25O33/c1-69(92(144)111-35-46-155-48-50-157-52-54-159-56-58-161-60-59-160-57-55-158-53-51-156-49-47-154-45-30-85(135)118-77(17-14-32-112-102(105)106)95(147)110-34-29-83(104)133)115-97(149)79(61-73-21-25-75(131)26-22-73)120-93(145)70(2)117-100(152)91(72(4)130)123-94(146)71(3)116-99(151)82-19-16-36-128(82)101(153)80(62-74-23-27-76(132)28-24-74)121-98(150)81(68-129)122-96(148)78(18-15-33-113-103(107)108)119-84(134)20-12-10-8-6-5-7-9-11-13-31-109-86(136)63-114-87(137)64-124-37-39-125(65-88(138)139)41-43-127(67-90(142)143)44-42-126(40-38-124)66-89(140)141/h21-28,69-72,77-82,91,129-132H,5-20,29-68H2,1-4H3,(H2,104,133)(H,109,136)(H,110,147)(H,111,144)(H,114,137)(H,115,149)(H,116,151)(H,117,152)(H,118,135)(H,119,134)(H,120,145)(H,121,150)(H,122,148)(H,123,146)(H,138,139)(H,140,141)(H,142,143)(H4,105,106,112)(H4,107,108,113)/t69-,70-,71-,72+,77-,78-,79-,80-,81-,82-,91-/m0/s1 |
| InChIKey | INPUFSPNFPOSOG-RCLLMSQJSA-N |
| XLogP | -7.56 |
| TPSA | 845.12 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 85 |
| Heavy Atoms | 161 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2289.66 |
| LogP ≤ 5 | -7.56 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 36 |
| 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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