C128H212N42O60 — CID 177431056
4-[2-[2-[3-[2-[3-[4-[bis[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]butyl-[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-2-(3-carboxypropanoylamino)hydrazinyl]-4-oxobutanoic acid (PubChem CID 177431056) has the molecular formula C128H212N42O60 and a molecular weight of 3299.34 g/mol. Its IUPAC name is 4-[2-[2-[3-[2-[3-[4-[bis[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]butyl-[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-2-(3-carboxypropanoylamino)hydrazinyl]-4-oxobutanoic acid.
| Compound Name | 4-[2-[2-[3-[2-[3-[4-[bis[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]butyl-[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-2-(3-carboxypropanoylamino)hydrazinyl]-4-oxobutanoic acid |
|---|---|
| PubChem CID | 177431056 |
| Molecular Formula | C128H212N42O60 |
| Molecular Weight | 3299.34 g/mol |
| Exact Mass | 3297.48 |
| IUPAC Name | 4-[2-[2-[3-[2-[3-[4-[bis[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]butyl-[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-2-(3-carboxypropanoylamino)hydrazinyl]-4-oxobutanoic acid |
| SMILES | O=C(O)CCC(=O)NN(CCNC(=O)CCN(CCNC(=O)CCN(CCCCN(CCC(=O)NCCN(CCC(=O)NCCN(NC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CCC(=O)NCCN(NC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CCC(=O)NCCN(CCC(=O)NCCN(NC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CCC(=O)NCCN(NC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CCC(=O)NCCN(CCC(=O)NCCN(NC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CCC(=O)NCCN(NC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CCC(=O)NCCN(NC(=O)CCC(=O)O)NC(=O)CCC(=O)O)NC(=O)CCC(=O)O |
| InChI | InChI=1S/C128H212N42O60/c171-85(129-47-73-159(65-39-89(175)133-51-77-163(141-97(183)3-19-113(199)200)142-98(184)4-20-114(201)202)66-40-90(176)134-52-78-164(143-99(185)5-21-115(203)204)144-100(186)6-22-116(205)206)35-61-157(62-36-86(172)130-48-74-160(67-41-91(177)135-53-79-165(145-101(187)7-23-117(207)208)146-102(188)8-24-118(209)210)68-42-92(178)136-54-80-166(147-103(189)9-25-119(211)212)148-104(190)10-26-120(213)214)59-1-2-60-158(63-37-87(173)131-49-75-161(69-43-93(179)137-55-81-167(149-105(191)11-27-121(215)216)150-106(192)12-28-122(217)218)70-44-94(180)138-56-82-168(151-107(193)13-29-123(219)220)152-108(194)14-30-124(221)222)64-38-88(174)132-50-76-162(71-45-95(181)139-57-83-169(153-109(195)15-31-125(223)224)154-110(196)16-32-126(225)226)72-46-96(182)140-58-84-170(155-111(197)17-33-127(227)228)156-112(198)18-34-128(229)230/h1-84H2,(H,129,171)(H,130,172)(H,131,173)(H,132,174)(H,133,175)(H,134,176)(H,135,177)(H,136,178)(H,137,179)(H,138,180)(H,139,181)(H,140,182)(H,141,183)(H,142,184)(H,143,185)(H,144,186)(H,145,187)(H,146,188)(H,147,189)(H,148,190)(H,149,191)(H,150,192)(H,151,193)(H,152,194)(H,153,195)(H,154,196)(H,155,197)(H,156,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230) |
| InChIKey | CMFWOGZVTPHURT-UHFFFAOYSA-N |
| XLogP | -17.59 |
| TPSA | 1456.96 Ų |
| H-Bond Donors | 44 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 141 |
| Heavy Atoms | 230 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3299.34 |
| LogP ≤ 5 | -17.59 |
| H-Bond Donors ≤ 5 | 44 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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