(2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate

C56H98N10O18 — CID 163544148

IUPAC(2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate
SMILESCCN(CC)C(=O)ON(CCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCN(OC(=O)N(CC)CC)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C56H98N10O18/c1-17-62(18-2)50(75)83-64(52(77)80-55(8,9)10)35-27-21-23-30-42(67)57-34-26-25-29-40(58-43(68)31-24-22-28-36-65(53(78)81-56(11,12)13)84-51(76)63(19-3)20-4)47(72)61(16)41(39-46(71)82-66-44(69)32-33-45(66)70)48(73)59(14)37-38-60(15)49(74)79-54(5,6)7/h40-41H,17-39H2,1-16H3,(H,57,67)(H,58,68)/t40-,41-/m0/s1
InChIKeyXAQFUFNKSNVKMA-YATWDLPUSA-N
MW1199.45 g/mol
LogP6.29
Rot. Bonds31

About (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate (PubChem CID 163544148) has the molecular formula C56H98N10O18 and a molecular weight of 1199.45 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate
PubChem CID163544148
Molecular FormulaC56H98N10O18
Molecular Weight1199.45 g/mol
Exact Mass1198.71
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate
SMILESCCN(CC)C(=O)ON(CCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCN(OC(=O)N(CC)CC)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C56H98N10O18/c1-17-62(18-2)50(75)83-64(52(77)80-55(8,9)10)35-27-21-23-30-42(67)57-34-26-25-29-40(58-43(68)31-24-22-28-36-65(53(78)81-56(11,12)13)84-51(76)63(19-3)20-4)47(72)61(16)41(39-46(71)82-66-44(69)32-33-45(66)70)48(73)59(14)37-38-60(15)49(74)79-54(5,6)7/h40-41H,17-39H2,1-16H3,(H,57,67)(H,58,68)/t40-,41-/m0/s1
InChIKeyXAQFUFNKSNVKMA-YATWDLPUSA-N
XLogP6.29
TPSA310.20 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.45
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 157489130
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoate
CID 58668212
tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)
CID 167679269
ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 154599884
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate
CID 118013662
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate
CID 149134231
2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
CID 157161409
(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
CID 89119031
(3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol
CID 167681237
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate (CID 163544148) is (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate is CCN(CC)C(=O)ON(CCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCN(OC(=O)N(CC)CC)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate?
The InChIKey is XAQFUFNKSNVKMA-YATWDLPUSA-N. The full InChI is InChI=1S/C56H98N10O18/c1-17-62(18-2)50(75)83-64(52(77)80-55(8,9)10)35-27-21-23-30-42(67)57-34-26-25-29-40(58-43(68)31-24-22-28-36-65(53(78)81-56(11,12)13)84-51(76)63(19-3)20-4)47(72)61(16)41(39-46(71)82-66-44(69)32-33-45(66)70)48(73)59(14)37-38-60(15)49(74)79-54(5,6)7/h40-41H,17-39H2,1-16H3,(H,57,67)(H,58,68)/t40-,41-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate has a molecular weight of 1199.45 g/mol, XLogP of 6.29, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 163544148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).