(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate

C100H168N16O52 — CID 164830231

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate (PubChem CID 164830231) has the molecular formula C100H168N16O52 and a molecular weight of 2426.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate
• PubChem CID: 164830231
• Molecular Formula: C100H168N16O52
• Molecular Weight: 2426.50 g/mol
• Exact Mass: 2425.10
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCCCCNC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)NCCCCCC(=O)N(CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)NC(=O)CNC(=O)CCCCC(=O)ON2C(=O)CCC2=O)C(O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C100H168N16O52/c1-51-75(136)81(142)87(148)95(162-51)156-35-29-102-63(124)42-113(45-66(127)105-32-38-159-98-90(151)84(145)78(139)56(48-117)165-98)69(130)16-7-4-12-26-101-60(121)22-20-54(93(154)108-27-13-5-8-17-70(131)114(43-64(125)103-30-36-157-96-88(149)82(143)76(137)52(2)163-96)46-67(128)106-33-39-160-99-91(152)85(146)79(140)57(49-118)166-99)111-61(122)23-21-55(112-62(123)41-110-59(120)15-10-11-19-74(135)168-116-72(133)24-25-73(116)134)94(155)109-28-14-6-9-18-71(132)115(44-65(126)104-31-37-158-97-89(150)83(144)77(138)53(3)164-97)47-68(129)107-34-40-161-100-92(153)86(147)80(141)58(50-119)167-100/h51-58,75-92,95-100,117-119,136-153H,4-50H2,1-3H3,(H,101,121)(H,102,124)(H,103,125)(H,104,126)(H,105,127)(H,106,128)(H,107,129)(H,108,154)(H,109,155)(H,110,120)(H,111,122)(H,112,123)/t51-,52-,53-,54-,55-,56+,57+,58+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-,88-,89?,90-,91-,92-,95+,96+,97+,98-,99-,100-/m0/s1
• InChIKey: WODIBWVDJJRJDD-LJJGHNAQSA-N
• XLogP: -19.01
• TPSA: 1009.40 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 52
• Rotatable Bonds: 75
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2426.50
LogP ≤ 5	-19.01
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate (CID 164830231) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate is C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCCCCNC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)NCCCCCC(=O)N(CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)NC(=O)CNC(=O)CCCCC(=O)ON2C(=O)CCC2=O)C(O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The InChIKey is WODIBWVDJJRJDD-LJJGHNAQSA-N. The full InChI is InChI=1S/C100H168N16O52/c1-51-75(136)81(142)87(148)95(162-51)156-35-29-102-63(124)42-113(45-66(127)105-32-38-159-98-90(151)84(145)78(139)56(48-117)165-98)69(130)16-7-4-12-26-101-60(121)22-20-54(93(154)108-27-13-5-8-17-70(131)114(43-64(125)103-30-36-157-96-88(149)82(143)76(137)52(2)163-96)46-67(128)106-33-39-160-99-91(152)85(146)79(140)57(49-118)166-99)111-61(122)23-21-55(112-62(123)41-110-59(120)15-10-11-19-74(135)168-116-72(133)24-25-73(116)134)94(155)109-28-14-6-9-18-71(132)115(44-65(126)104-31-37-158-97-89(150)83(144)77(138)53(3)164-97)47-68(129)107-34-40-161-100-92(153)86(147)80(141)58(50-119)167-100/h51-58,75-92,95-100,117-119,136-153H,4-50H2,1-3H3,(H,101,121)(H,102,124)(H,103,125)(H,104,126)(H,105,127)(H,106,128)(H,107,129)(H,108,154)(H,109,155)(H,110,120)(H,111,122)(H,112,123)/t51-,52-,53-,54-,55-,56+,57+,58+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-,88-,89?,90-,91-,92-,95+,96+,97+,98-,99-,100-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate has a molecular weight of 2426.50 g/mol, XLogP of -19.01, 75 rotatable bonds, 33 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate is sourced from PubChem (CID 164830231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).