2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate

C59H77N9O23 — CID 162210327

IUPAC2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate
SMILESCC(=O)OCC1CN(C(=O)CCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CCN1CC(=O)O.CC(=O)OCC1CN(C(=O)CCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CCN1CC(=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H36N4O9.C23H33N3O7.C9H8N2O7/c1-18(32)38-16-19-14-30(13-12-29(19)15-26(36)40-31-24(34)8-9-25(31)35)23(33)10-11-28-27(37)39-17-22-20-6-4-2-3-5-7-21(20)22;1-16(27)32-14-17-12-26(11-10-25(17)13-22(29)30)21(28)8-9-24-23(31)33-15-20-18-6-4-2-3-5-7-19(18)20;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15/h19-22H,4-17H2,1H3,(H,28,37);17-20H,4-15H2,1H3,(H,24,31)(H,29,30);1-4H2/t19?,20-,21+,22?;17?,18-,19+,20?;
InChIKeyZSTKJVLTEMRGMH-PBPHAEHVSA-N
MW1280.30 g/mol
LogP0.20
Rot. Bonds21

About 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate

2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate (PubChem CID 162210327) has the molecular formula C59H77N9O23 and a molecular weight of 1280.30 g/mol. Its IUPAC name is 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Name2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate
PubChem CID162210327
Molecular FormulaC59H77N9O23
Molecular Weight1280.30 g/mol
Exact Mass1279.51
IUPAC Name2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate
SMILESCC(=O)OCC1CN(C(=O)CCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CCN1CC(=O)O.CC(=O)OCC1CN(C(=O)CCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CCN1CC(=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H36N4O9.C23H33N3O7.C9H8N2O7/c1-18(32)38-16-19-14-30(13-12-29(19)15-26(36)40-31-24(34)8-9-25(31)35)23(33)10-11-28-27(37)39-17-22-20-6-4-2-3-5-7-21(20)22;1-16(27)32-14-17-12-26(11-10-25(17)13-22(29)30)21(28)8-9-24-23(31)33-15-20-18-6-4-2-3-5-7-19(18)20;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15/h19-22H,4-17H2,1H3,(H,28,37);17-20H,4-15H2,1H3,(H,24,31)(H,29,30);1-4H2/t19?,20-,21+,22?;17?,18-,19+,20?;
InChIKeyZSTKJVLTEMRGMH-PBPHAEHVSA-N
XLogP0.20
TPSA387.63 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.30
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate
CID 157231121
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121242067
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane
CID 160607141
2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid
CID 155069945
(2,5-dioxopyrrolidin-1-yl) 3-[(1-methylpiperidin-3-yl)methoxycarbonylamino]propanoate
CID 59096569
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155069984
[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate
CID 155069983
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(2,3,4,5-13C4)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino](113C)propanoate
CID 160797530
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(115N)azolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethyl(115N)azolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethyl(115N)azolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(213C)ethyl(115N)azolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethylpyrrolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethylpyrrolidin-1-yl)acetyl](15N)amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethylpyrrolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(213C)ethylpyrrolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate
CID 158481678
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 154992920

Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate?
The IUPAC name of 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate (CID 162210327) is 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate.
What is the SMILES notation for 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate?
The canonical SMILES for 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate is CC(=O)OCC1CN(C(=O)CCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CCN1CC(=O)O.CC(=O)OCC1CN(C(=O)CCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CCN1CC(=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate?
The InChIKey is ZSTKJVLTEMRGMH-PBPHAEHVSA-N. The full InChI is InChI=1S/C27H36N4O9.C23H33N3O7.C9H8N2O7/c1-18(32)38-16-19-14-30(13-12-29(19)15-26(36)40-31-24(34)8-9-25(31)35)23(33)10-11-28-27(37)39-17-22-20-6-4-2-3-5-7-21(20)22;1-16(27)32-14-17-12-26(11-10-25(17)13-22(29)30)21(28)8-9-24-23(31)33-15-20-18-6-4-2-3-5-7-19(18)20;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15/h19-22H,4-17H2,1H3,(H,28,37);17-20H,4-15H2,1H3,(H,24,31)(H,29,30);1-4H2/t19?,20-,21+,22?;17?,18-,19+,20?;.
What are the key properties of 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate?
2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate has a molecular weight of 1280.30 g/mol, XLogP of 0.20, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 162210327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).