4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate

C59H69N13O27 — CID 159387649

IUPAC4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate
SMILESNCCN(CCN)C(=O)CCC(=O)O.O=C(COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCC(=O)N(CCNC(=O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O)CCNC(=O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C34H37N7O15.C17H15N3O9.C8H17N3O3/c42-23(19-55-21(15-38-26(45)1-2-27(38)46)16-39-28(47)3-4-29(39)48)35-11-13-37(25(44)9-10-34(53)54)14-12-36-24(43)20-56-22(17-40-30(49)5-6-31(40)50)18-41-32(51)7-8-33(41)52;21-11-1-2-12(22)18(11)7-10(8-19-13(23)3-4-14(19)24)28-9-17(27)29-20-15(25)5-6-16(20)26;9-3-5-11(6-4-10)7(12)1-2-8(13)14/h1-8,21-22H,9-20H2,(H,35,42)(H,36,43)(H,53,54);1-4,10H,5-9H2;1-6,9-10H2,(H,13,14)
InChIKeyLLRZWXNMCWAYFQ-UHFFFAOYSA-N
MW1392.26 g/mol
LogP-8.19
Rot. Bonds38

About 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate

4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate (PubChem CID 159387649) has the molecular formula C59H69N13O27 and a molecular weight of 1392.26 g/mol. Its IUPAC name is 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate.

Molecular Properties

Compound Name4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate
PubChem CID159387649
Molecular FormulaC59H69N13O27
Molecular Weight1392.26 g/mol
Exact Mass1391.44
IUPAC Name4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate
SMILESNCCN(CCN)C(=O)CCC(=O)O.O=C(COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCC(=O)N(CCNC(=O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O)CCNC(=O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C34H37N7O15.C17H15N3O9.C8H17N3O3/c42-23(19-55-21(15-38-26(45)1-2-27(38)46)16-39-28(47)3-4-29(39)48)35-11-13-37(25(44)9-10-34(53)54)14-12-36-24(43)20-56-22(17-40-30(49)5-6-31(40)50)18-41-32(51)7-8-33(41)52;21-11-1-2-12(22)18(11)7-10(8-19-13(23)3-4-14(19)24)28-9-17(27)29-20-15(25)5-6-16(20)26;9-3-5-11(6-4-10)7(12)1-2-8(13)14/h1-8,21-22H,9-20H2,(H,35,42)(H,36,43)(H,53,54);1-4,10H,5-9H2;1-6,9-10H2,(H,13,14)
InChIKeyLLRZWXNMCWAYFQ-UHFFFAOYSA-N
XLogP-8.19
TPSA541.11 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.26
LogP ≤ 5-8.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate with MolForge

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Related Compounds

4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate
CID 159954764
1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate
CID 172944542
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]ethylamino]-2-oxoethoxy]acetate
CID 11092123
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetate
CID 59709155
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 154803621
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]propanoate
CID 169032235
(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate
CID 135352502
(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]pentanoate
CID 20779685
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 156597084
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoate
CID 166866915
6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 157399231
3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 163600666

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate?
The IUPAC name of 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate (CID 159387649) is 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate.
What is the SMILES notation for 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate?
The canonical SMILES for 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate is NCCN(CCN)C(=O)CCC(=O)O.O=C(COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCC(=O)N(CCNC(=O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O)CCNC(=O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate?
The InChIKey is LLRZWXNMCWAYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O15.C17H15N3O9.C8H17N3O3/c42-23(19-55-21(15-38-26(45)1-2-27(38)46)16-39-28(47)3-4-29(39)48)35-11-13-37(25(44)9-10-34(53)54)14-12-36-24(43)20-56-22(17-40-30(49)5-6-31(40)50)18-41-32(51)7-8-33(41)52;21-11-1-2-12(22)18(11)7-10(8-19-13(23)3-4-14(19)24)28-9-17(27)29-20-15(25)5-6-16(20)26;9-3-5-11(6-4-10)7(12)1-2-8(13)14/h1-8,21-22H,9-20H2,(H,35,42)(H,36,43)(H,53,54);1-4,10H,5-9H2;1-6,9-10H2,(H,13,14).
What are the key properties of 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate?
4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate has a molecular weight of 1392.26 g/mol, XLogP of -8.19, 38 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate is sourced from PubChem (CID 159387649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).