(2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane

C49H66N10O12S2 — CID 157418290

IUPAC(2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane
SMILESC.NCC(CS)C(=O)O.[N-]=[N+]=NCc1ccc(C(=O)CCCCCC(=O)CCN2C(=O)C=CC2=O)cc1.[N-]=[N+]=NCc1ccc(C(=O)CCCCCC(=O)CCN2C(=O)CC(SC[C@H](CN)C(=O)O)C2=O)cc1
InChIInChI=1S/C24H31N5O6S.C20H22N4O4.C4H9NO2S.CH4/c25-13-18(24(34)35)15-36-21-12-22(32)29(23(21)33)11-10-19(30)4-2-1-3-5-20(31)17-8-6-16(7-9-17)14-27-28-26;21-23-22-14-15-6-8-16(9-7-15)18(26)5-3-1-2-4-17(25)12-13-24-19(27)10-11-20(24)28;5-1-3(2-8)4(6)7;/h6-9,18,21H,1-5,10-15,25H2,(H,34,35);6-11H,1-5,12-14H2;3,8H,1-2,5H2,(H,6,7);1H4/t18-,21?;;;/m0.../s1
InChIKeyBPCJXIPPOAKZPD-ZUDGYBJVSA-N
MW1051.26 g/mol
LogP6.84
Rot. Bonds32

About (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane

(2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane (PubChem CID 157418290) has the molecular formula C49H66N10O12S2 and a molecular weight of 1051.26 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane.

Molecular Properties

Compound Name(2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane
PubChem CID157418290
Molecular FormulaC49H66N10O12S2
Molecular Weight1051.26 g/mol
Exact Mass1050.43
IUPAC Name(2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane
SMILESC.NCC(CS)C(=O)O.[N-]=[N+]=NCc1ccc(C(=O)CCCCCC(=O)CCN2C(=O)C=CC2=O)cc1.[N-]=[N+]=NCc1ccc(C(=O)CCCCCC(=O)CCN2C(=O)CC(SC[C@H](CN)C(=O)O)C2=O)cc1
InChIInChI=1S/C24H31N5O6S.C20H22N4O4.C4H9NO2S.CH4/c25-13-18(24(34)35)15-36-21-12-22(32)29(23(21)33)11-10-19(30)4-2-1-3-5-20(31)17-8-6-16(7-9-17)14-27-28-26;21-23-22-14-15-6-8-16(9-7-15)18(26)5-3-1-2-4-17(25)12-13-24-19(27)10-11-20(24)28;5-1-3(2-8)4(6)7;/h6-9,18,21H,1-5,10-15,25H2,(H,34,35);6-11H,1-5,12-14H2;3,8H,1-2,5H2,(H,6,7);1H4/t18-,21?;;;/m0.../s1
InChIKeyBPCJXIPPOAKZPD-ZUDGYBJVSA-N
XLogP6.84
TPSA367.20 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.26
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane?
The IUPAC name of (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane (CID 157418290) is (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane.
What is the SMILES notation for (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane?
The canonical SMILES for (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane is C.NCC(CS)C(=O)O.[N-]=[N+]=NCc1ccc(C(=O)CCCCCC(=O)CCN2C(=O)C=CC2=O)cc1.[N-]=[N+]=NCc1ccc(C(=O)CCCCCC(=O)CCN2C(=O)CC(SC[C@H](CN)C(=O)O)C2=O)cc1.
What is the InChIKey of (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane?
The InChIKey is BPCJXIPPOAKZPD-ZUDGYBJVSA-N. The full InChI is InChI=1S/C24H31N5O6S.C20H22N4O4.C4H9NO2S.CH4/c25-13-18(24(34)35)15-36-21-12-22(32)29(23(21)33)11-10-19(30)4-2-1-3-5-20(31)17-8-6-16(7-9-17)14-27-28-26;21-23-22-14-15-6-8-16(9-7-15)18(26)5-3-1-2-4-17(25)12-13-24-19(27)10-11-20(24)28;5-1-3(2-8)4(6)7;/h6-9,18,21H,1-5,10-15,25H2,(H,34,35);6-11H,1-5,12-14H2;3,8H,1-2,5H2,(H,6,7);1H4/t18-,21?;;;/m0.../s1.
What are the key properties of (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane?
(2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane has a molecular weight of 1051.26 g/mol, XLogP of 6.84, 32 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane is sourced from PubChem (CID 157418290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).