(2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate

C83H123N9O20S — CID 147513088

About (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 147513088) has the molecular formula C83H123N9O20S and a molecular weight of 1599.01 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate
• PubChem CID: 147513088
• Molecular Formula: C83H123N9O20S
• Molecular Weight: 1599.01 g/mol
• Exact Mass: 1597.86
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)ON5C(=O)CCC5=O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1cccc(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C83H123N9O20S/c1-16-52(8)76(89(12)80(105)61(50(4)5)41-65(95)75(51(6)7)88(10)11)67(109-14)42-72(100)91-46-57(39-63(91)77(110-15)53(9)78(103)85-45-66(96)56-23-22-25-59(38-56)108-13)86-82(107)111-47-55-30-28-54(29-31-55)37-64(94)62(26-19-20-27-69(84)97)87-79(104)60(49(2)3)40-58(93)24-18-17-21-36-90-73(101)43-68(81(90)106)113-48-83(34-35-83)44-74(102)112-92-70(98)32-33-71(92)99/h22-23,25,28-31,38,49-53,57,60-63,67-68,75-77H,16-21,24,26-27,32-37,39-48H2,1-15H3,(H2,84,97)(H,85,103)(H,86,107)(H,87,104)/t52-,53+,57-,60-,61-,62-,63-,67+,68?,75-,76-,77+/m0/s1
• InChIKey: FJRILRTXTZKJCI-BLUFSQNYSA-N
• XLogP: 7.71
• TPSA: 380.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.01
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate (CID 147513088) is (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)ON5C(=O)CCC5=O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1cccc(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate?

The InChIKey is FJRILRTXTZKJCI-BLUFSQNYSA-N. The full InChI is InChI=1S/C83H123N9O20S/c1-16-52(8)76(89(12)80(105)61(50(4)5)41-65(95)75(51(6)7)88(10)11)67(109-14)42-72(100)91-46-57(39-63(91)77(110-15)53(9)78(103)85-45-66(96)56-23-22-25-59(38-56)108-13)86-82(107)111-47-55-30-28-54(29-31-55)37-64(94)62(26-19-20-27-69(84)97)87-79(104)60(49(2)3)40-58(93)24-18-17-21-36-90-73(101)43-68(81(90)106)113-48-83(34-35-83)44-74(102)112-92-70(98)32-33-71(92)99/h22-23,25,28-31,38,49-53,57,60-63,67-68,75-77H,16-21,24,26-27,32-37,39-48H2,1-15H3,(H2,84,97)(H,85,103)(H,86,107)(H,87,104)/t52-,53+,57-,60-,61-,62-,63-,67+,68?,75-,76-,77+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 1599.01 g/mol, XLogP of 7.71, 50 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 147513088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).